NP-MRD: Showing NP-Card for 3alpha-Isobutyryloxytropane (NP0067741)

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Record Information

Version

2.0

Created at

2022-04-28 12:35:36 UTC

Updated at

2022-04-28 12:35:36 UTC

NP-MRD ID

NP0067741

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3alpha-Isobutyryloxytropane

Description

3alpha-Isobutyryloxytropane is found in Atropa baetica, Bruguiera exaristata Ding Hou, Bruguiera sexangula, Bruguiera sexangula (Lour.) poir., Cyphanthera albicans (A.Cunn.) Miers ssp.albicans, Datura innoxia Mill , Datura inoxia, Duboisia leichardtii F.Muell, Duboisia leichhardtii and Duboisia myoporoides R.Br. .

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 36 37  0  0  0  0  0  0  0  0999 V2000
    4.0270   -1.5523   -0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8412   -0.1768    0.3671 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3232    0.9137   -0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4105   -0.0184    0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908    0.1879    1.9108 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898   -0.0852   -0.2100 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    0.0717    0.1694 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5939    1.2695   -0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0600    1.2466   -0.1910 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3832    0.9255    1.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6805   -0.5500    1.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2110   -0.9967   -0.1025 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7274   -1.1823   -0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6095    0.1045   -0.9378 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0141    0.2158   -1.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9769   -1.5315   -1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9823   -2.0177    0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2098   -2.2164    0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4539   -0.1616    1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2742    1.3331   -0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620    0.5354   -1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5644    1.7240   -0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    0.2415    1.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0785    2.1872   -0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4785    1.1274   -1.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5509    2.1817   -0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3405    1.4528    1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6378    1.2497    1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1387   -1.0908    2.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7758   -0.7513    1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6869   -1.9373   -0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4536   -1.9321    0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4613   -1.6390   -1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2132    0.1924   -2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3290    1.2348   -0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6238   -0.5558   -0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 13  7  1  0
 14  9  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  1
  3 20  1  0
  3 21  1  0
  3 22  1  0
  7 23  1  1
  8 24  1  0
  8 25  1  0
  9 26  1  6
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  6
 13 32  1  0
 13 33  1  0
 15 34  1  0
 15 35  1  0
 15 36  1  0
M  END


  Mrv1652304282214352D          

 15 16  0  0  1  0            999 V2000
    0.1593    0.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593   -0.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044   -0.8453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6087   -0.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666    0.0816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6087    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044    1.0085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0361    0.0816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8207    0.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916    0.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2041    0.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916    1.5106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291    0.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4416    1.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4416    0.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  1  0  0  0
  3  8  1  1  0  0  0
  8  9  1  0  0  0  0
  5 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0067741

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=O)O[C@H]1C[C@@H]2CC[C@H](C1)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C12H21NO2/c1-8(2)12(14)15-11-6-9-4-5-10(7-11)13(9)3/h8-11H,4-7H2,1-3H3/t9-,10+,11-

> <INCHI_KEY>
UAINLAXRDPKCOO-JGPRNRPPSA-N

> <FORMULA>
C12H21NO2

> <MOLECULAR_WEIGHT>
211.305

> <EXACT_MASS>
211.15722892

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
24.313297594445267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-methylpropanoate

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
1.7182082006666657

> <ALOGPS_LOGS>
-1.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.385562751042677

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
58.94670000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       0.297   0.922   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.297  -0.618   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.501  -1.578   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.003  -1.235   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.671   0.152   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.003   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.501   1.883   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.934   0.152   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       3.399   0.628   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.211   0.152   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.981   1.486   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.211   2.820   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       7.521   1.486   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.291   2.820   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.291   0.152   0.000  0.00  0.00           C+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    1    8                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8                                                            
CONECT   10    5   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₂H₂₁NO₂

Average Mass

211.3050 Da

Monoisotopic Mass

211.15723 Da

IUPAC Name

(1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-methylpropanoate

Traditional Name

(1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-methylpropanoate

CAS Registry Number

Not Available

SMILES

CC(C)C(=O)O[C@H]1C[C@@H]2CC[C@H](C1)N2C

InChI Identifier

InChI=1S/C12H21NO2/c1-8(2)12(14)15-11-6-9-4-5-10(7-11)13(9)3/h8-11H,4-7H2,1-3H3/t9-,10+,11-

InChI Key

UAINLAXRDPKCOO-JGPRNRPPSA-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
Atropa baetica	Plant	KNApSAcK
Bruguiera exaristata Ding Hou	Plant	KNApSAcK
Bruguiera sexangula	LOTUS Database	35616633
Bruguiera sexangula (Lour.) poir.	Plant	KNApSAcK
Cyphanthera albicans (A.Cunn.) Miers ssp.albicans	Plant	KNApSAcK
Datura innoxia Mill	Plant	KNApSAcK
Datura inoxia	LOTUS Database	35616633
Duboisia leichardtii F.Muell	Plant	KNApSAcK
Duboisia leichhardtii	Plant	KNApSAcK
Duboisia myoporoides	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

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	2.09	ALOGPS
logP	1.72	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Basic)	9.39	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	29.54 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	58.95 m³·mol⁻¹	ChemAxon
Polarizability	24.31 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for 3alpha-Isobutyryloxytropane (NP0067741)

MOL for NP0067741 (3alpha-Isobutyryloxytropane)

3D MOL for NP0067741 (3alpha-Isobutyryloxytropane)

3D SDF for NP0067741 (3alpha-Isobutyryloxytropane)

3D-SDF for NP0067741 (3alpha-Isobutyryloxytropane)

PDB for NP0067741 (3alpha-Isobutyryloxytropane)

3D PDB for NP0067741 (3alpha-Isobutyryloxytropane)

SMILES for NP0067741 (3alpha-Isobutyryloxytropane)

INCHI for NP0067741 (3alpha-Isobutyryloxytropane)

Structure for NP0067741 (3alpha-Isobutyryloxytropane)

3D Structure for NP0067741 (3alpha-Isobutyryloxytropane)