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Showing NP-Card for (2s,5r)-2-butyl-5-propylpyrrolidine (NP0154682)

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Record Information
Version2.0
Created at2022-09-02 11:37:49 UTC
Updated at2022-09-02 11:37:50 UTC
NP-MRD IDNP0154682
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2s,5r)-2-butyl-5-propylpyrrolidine
Description2Alpha-Propyl-5alpha-butylpyrrolidine belongs to the class of organic compounds known as pyrrolidines. Pyrrolidines are compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. Based on a literature review very few articles have been published on 2alpha-Propyl-5alpha-butylpyrrolidine.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0154682 ((2s,5r)-2-butyl-5-propylpyrrolidine)


  Mrv1652309022213372D          

 12 12  0  0  1  0            999 V2000
    1.9967    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351   -1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   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
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
Download

3D MOL for NP0154682 ((2s,5r)-2-butyl-5-propylpyrrolidine)

     RDKit          3D

 35 35  0  0  0  0  0  0  0  0999 V2000
    5.2103    0.2432   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0108   -0.1742    0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7759    0.2510   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5109   -0.0991    0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3361    0.3324   -0.1322 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3436   -0.3544   -1.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9694   -1.1067   -1.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8473   -0.1957   -0.6392 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1081   -0.8936   -0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9867    0.0092    0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4289    1.2306   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9449    0.0618    0.4951 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9920    1.2171   -0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1302    0.3367    0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3350   -0.5021   -0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0756    0.3675    1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0725   -1.2713    0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8816   -0.2761   -1.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8744    1.3584   -0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4792   -1.2220    0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4940    0.2746    1.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4082    1.4513   -0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3159    0.3686   -2.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385   -1.1150   -1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8584   -2.0693   -0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3613   -1.2569   -2.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0450    0.7114   -1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8613   -1.8212    0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6517   -1.1917   -1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8728   -0.5321    0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4026    0.3475    1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4162    1.5414    0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5934    1.0502   -1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7537    2.1029    0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831    0.8255    1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  8 12  1  0
 12  5  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  6
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  6
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
M  END
Download

3D SDF for NP0154682 ((2s,5r)-2-butyl-5-propylpyrrolidine)


  Mrv1652309022213372D          

 12 12  0  0  1  0            999 V2000
    1.9967    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351   -1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   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
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0154682

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC[C@H]1CC[C@@H](CCC)N1

> <INCHI_IDENTIFIER>
InChI=1S/C11H23N/c1-3-5-7-11-9-8-10(12-11)6-4-2/h10-12H,3-9H2,1-2H3/t10-,11+/m1/s1

> <INCHI_KEY>
ZYYRGIIKYRSMCS-MNOVXSKESA-N

> <FORMULA>
C11H23N

> <MOLECULAR_WEIGHT>
169.312

> <EXACT_MASS>
169.183049745

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
22.372356008380795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,5R)-2-butyl-5-propylpyrrolidine

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
3.4248198293333334

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
11.745598028934305

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
53.922999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5R)-2-butyl-5-propylpyrrolidine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0154682 ((2s,5r)-2-butyl-5-propylpyrrolidine)

Download
PDB for NP0154682 ((2s,5r)-2-butyl-5-propylpyrrolidine)
HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       3.727   6.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.393   5.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.147  -1.375   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.052  -2.621   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    8    5                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0154682 ((2s,5r)-2-butyl-5-propylpyrrolidine)
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SMILES for NP0154682 ((2s,5r)-2-butyl-5-propylpyrrolidine)
CCCC[C@H]1CC[C@@H](CCC)N1
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INCHI for NP0154682 ((2s,5r)-2-butyl-5-propylpyrrolidine)
InChI=1S/C11H23N/c1-3-5-7-11-9-8-10(12-11)6-4-2/h10-12H,3-9H2,1-2H3/t10-,11+/m1/s1
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View in JSmol
Synonyms
ValueSource
2a-Propyl-5a-butylpyrrolidineGenerator
2Α-propyl-5α-butylpyrrolidineGenerator
Chemical FormulaC11H23N
Average Mass169.3120 Da
Monoisotopic Mass169.18305 Da
IUPAC Name(2S,5R)-2-butyl-5-propylpyrrolidine
Traditional Name(2S,5R)-2-butyl-5-propylpyrrolidine
CAS Registry NumberNot Available
SMILES
CCCC[C@H]1CC[C@@H](CCC)N1
InChI Identifier
InChI=1S/C11H23N/c1-3-5-7-11-9-8-10(12-11)6-4-2/h10-12H,3-9H2,1-2H3/t10-,11+/m1/s1
InChI KeyZYYRGIIKYRSMCS-MNOVXSKESA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrrolidines. Pyrrolidines are compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPyrrolidines  
Sub ClassNot Available
Direct ParentPyrrolidines  
Alternative Parents
Substituents
  • Pyrrolidine
    • 

  • Azacycle
    • 

  • Secondary amine
    • 

  • Secondary aliphatic amine
    • 

  • Organic nitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen compound
    • 

  • Amine
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.03ALOGPS
logP3.42ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)11.75ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity53.92 m³·mol⁻¹ChemAxon
Polarizability22.37 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound102105429  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]