NP-MRD: Showing NP-Card for Ethyl N-methylpiperidine-3-carboxylate (NP0079489)

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Record Information

Version

2.0

Created at

2022-04-29 00:30:43 UTC

Updated at

2022-04-29 00:30:44 UTC

NP-MRD ID

NP0079489

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ethyl N-methylpiperidine-3-carboxylate

Description

SCHEMBL1025597 belongs to the class of organic compounds known as sulfinylbenzimidazoles. These are polycyclic aromatic compounds containing a sulfinyl group attached at the position 2 of a benzimidazole moiety. Ethyl N-methylpiperidine-3-carboxylate is found in Areca catechu . Based on a literature review very few articles have been published on SCHEMBL1025597.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292202302D          

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M  END

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   -4.5468   -4.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3315   -5.1402    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8018   -4.1006    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2919   -5.6699    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 12 25  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0079489

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN(CCOC(=O)C1CCN(C)CC1)C(=O)N1C2=CC=CC=C2N=C1[S@](=O)CC1=NC=CC(OCC(F)(F)F)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C27H32F3N5O5S/c1-18-21(31-11-8-23(18)40-17-27(28,29)30)16-41(38)25-32-20-6-4-5-7-22(20)35(25)26(37)34(3)14-15-39-24(36)19-9-12-33(2)13-10-19/h4-8,11,19H,9-10,12-17H2,1-3H3/t41-/m1/s1

> <INCHI_KEY>
RRKXWMODKLBAGM-VQJSHJPSSA-N

> <FORMULA>
C27H32F3N5O5S

> <MOLECULAR_WEIGHT>
595.64

> <EXACT_MASS>
595.207624813

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
57.604298843100594

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[methyl({2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfinyl]-1H-1,3-benzodiazole-1-carbonyl})amino]ethyl 1-methylpiperidine-4-carboxylate

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
2.704120167000001

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.85852357529271

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.408601548080352

> <JCHEM_PKA_STRONGEST_BASIC>
8.281117624975257

> <JCHEM_POLAR_SURFACE_AREA>
106.86000000000001

> <JCHEM_REFRACTIVITY>
146.5185

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[methyl(2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfinyl]-1,3-benzodiazole-1-carbonyl)amino]ethyl 1-methylpiperidine-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       0.722  -1.569   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.784  -1.249   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.260   0.216   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.230   1.360   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.277   1.040   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.752  -0.425   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -1.554  -2.583   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -0.524  -3.727   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.883  -3.101   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.217  -3.871   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.217  -5.411   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       3.550  -3.101   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       4.884  -3.871   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.218  -3.101   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.551  -3.871   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.885  -3.101   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.885  -1.561   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      10.219  -3.871   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.552  -3.101   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.886  -3.871   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      12.886  -5.411   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      11.552  -6.181   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.219  -5.411   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.220  -6.181   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.550  -1.561   0.000  0.00  0.00           C+0
HETATM   26  S   UNK     0      -0.844  -5.233   0.000  0.00  0.00           S+0
HETATM   27  O   UNK     0       0.300  -6.264   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.309  -5.709   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.629  -7.216   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      -1.484  -8.246   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      -1.805  -9.752   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.269 -10.228   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.414  -9.198   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.094  -7.691   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.238  -6.661   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.878  -9.674   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -7.023  -8.643   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.487  -9.119   0.000  0.00  0.00           C+0
HETATM   39  F   UNK     0      -9.952  -9.595   0.000  0.00  0.00           F+0
HETATM   40  F   UNK     0      -8.963  -7.654   0.000  0.00  0.00           F+0
HETATM   41  F   UNK     0      -8.012 -10.584   0.000  0.00  0.00           F+0
CONECT    1    2    6    9                                                  
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    2    8                                                       
CONECT    8    7    9   26                                                  
CONECT    9    8    1   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   25                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   21                                                            
CONECT   25   12                                                            
CONECT   26    8   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   29   35                                                  
CONECT   35   34                                                            
CONECT   36   33   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₂F₃N₅O₅S

Average Mass

595.6400 Da

Monoisotopic Mass

595.20762 Da

IUPAC Name

2-[methyl({2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfinyl]-1H-1,3-benzodiazole-1-carbonyl})amino]ethyl 1-methylpiperidine-4-carboxylate

Traditional Name

2-[methyl(2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfinyl]-1,3-benzodiazole-1-carbonyl)amino]ethyl 1-methylpiperidine-4-carboxylate

CAS Registry Number

Not Available

SMILES

CN(CCOC(=O)C1CCN(C)CC1)C(=O)N1C2=CC=CC=C2N=C1[S@](=O)CC1=NC=CC(OCC(F)(F)F)=C1C

InChI Identifier

InChI=1S/C27H32F3N5O5S/c1-18-21(31-11-8-23(18)40-17-27(28,29)30)16-41(38)25-32-20-6-4-5-7-22(20)35(25)26(37)34(3)14-15-39-24(36)19-9-12-33(2)13-10-19/h4-8,11,19H,9-10,12-17H2,1-3H3/t41-/m1/s1

InChI Key

RRKXWMODKLBAGM-VQJSHJPSSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Areca catechu	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfinylbenzimidazoles. These are polycyclic aromatic compounds containing a sulfinyl group attached at the position 2 of a benzimidazole moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzimidazoles

Sub Class

Sulfinylbenzimidazoles

Direct Parent

Sulfinylbenzimidazoles

Alternative Parents

Substituents

Sulfinylbenzimidazole
Piperidinecarboxylic acid
Alkyl aryl ether
Imidazole-1-carbonyl group
Methylpyridine
Benzenoid
Pyridine
N-substituted imidazole
Piperidine
Heteroaromatic compound
Imidazole
Azole
Carboxylic acid ester
Urea
Tertiary aliphatic amine
Tertiary amine
Sulfoxide
Amino acid or derivatives
Carboxylic acid derivative
Azacycle
Ether
Sulfinyl compound
Monocarboxylic acid or derivatives
Organic oxygen compound
Amine
Alkyl halide
Alkyl fluoride
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organosulfur compound
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.96	ALOGPS
logP	2.7	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	15.41	ChemAxon
pKa (Strongest Basic)	8.28	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	106.86 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	146.52 m³·mol⁻¹	ChemAxon
Polarizability	57.6 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

59769497

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Ethyl N-methylpiperidine-3-carboxylate (NP0079489)

MOL for NP0079489 (Ethyl N-methylpiperidine-3-carboxylate)

3D MOL for NP0079489 (Ethyl N-methylpiperidine-3-carboxylate)

3D SDF for NP0079489 (Ethyl N-methylpiperidine-3-carboxylate)

3D-SDF for NP0079489 (Ethyl N-methylpiperidine-3-carboxylate)

PDB for NP0079489 (Ethyl N-methylpiperidine-3-carboxylate)

3D PDB for NP0079489 (Ethyl N-methylpiperidine-3-carboxylate)

SMILES for NP0079489 (Ethyl N-methylpiperidine-3-carboxylate)

INCHI for NP0079489 (Ethyl N-methylpiperidine-3-carboxylate)

Structure for NP0079489 (Ethyl N-methylpiperidine-3-carboxylate)

3D Structure for NP0079489 (Ethyl N-methylpiperidine-3-carboxylate)