(3S,5S)-5-phenyl-5-(piperidine-1-carbonyl)pyrrolidine-3-carbonitrile

C17H21N3O — CID 640439

IUPAC(3S,5S)-5-phenyl-5-(piperidine-1-carbonyl)pyrrolidine-3-carbonitrile
SMILESN#C[C@@H]1CN[C@](C(=O)N2CCCCC2)(c2ccccc2)C1
InChIInChI=1S/C17H21N3O/c18-12-14-11-17(19-13-14,15-7-3-1-4-8-15)16(21)20-9-5-2-6-10-20/h1,3-4,7-8,14,19H,2,5-6,9-11,13H2/t14-,17+/m1/s1
InChIKeyCMJIGOZTODMFAA-PBHICJAKSA-N
MW283.37 g/mol
LogP2.03
Rot. Bonds2

About (3S,5S)-5-phenyl-5-(piperidine-1-carbonyl)pyrrolidine-3-carbonitrile

(3S,5S)-5-phenyl-5-(piperidine-1-carbonyl)pyrrolidine-3-carbonitrile (PubChem CID 640439) has the molecular formula C17H21N3O and a molecular weight of 283.37 g/mol. Its IUPAC name is (3S,5S)-5-phenyl-5-(piperidine-1-carbonyl)pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(3S,5S)-5-phenyl-5-(piperidine-1-carbonyl)pyrrolidine-3-carbonitrile
PubChem CID640439
Molecular FormulaC17H21N3O
Molecular Weight283.37 g/mol
Exact Mass283.17
IUPAC Name(3S,5S)-5-phenyl-5-(piperidine-1-carbonyl)pyrrolidine-3-carbonitrile
SMILESN#C[C@@H]1CN[C@](C(=O)N2CCCCC2)(c2ccccc2)C1
InChIInChI=1S/C17H21N3O/c18-12-14-11-17(19-13-14,15-7-3-1-4-8-15)16(21)20-9-5-2-6-10-20/h1,3-4,7-8,14,19H,2,5-6,9-11,13H2/t14-,17+/m1/s1
InChIKeyCMJIGOZTODMFAA-PBHICJAKSA-N
XLogP2.03
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R,2R)-2-(aminomethyl)-1-phenylcyclopropyl]-pyrrolidin-1-ylmethanone
CID 3064685
azepan-1-yl-[(5S,7R)-3-phenyl-1-adamantyl]methanone
CID 52510423
1-(cyclopentanecarbonyl)-4-phenylpiperidine-4-carbonitrile
CID 110711530
pyrrolidin-1-yl(triphenylstannyl)methanone
CID 14028202
3-phenyl-5-(pyrrolidine-1-carbonyl)adamantane-1-carboxylic acid
CID 130247690
3-phenyl-3-(piperidine-1-carbonyl)-5-azaspiro[3.4]octan-6-one
CID 175852427
3-phenyl-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 72978662
tert-butyl 4-phenyl-4-(piperidine-1-carbonyl)piperidine-1-carboxylate
CID 67422951
[1-(1-phenylcyclopropanecarbonyl)piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 71876645
3-hydroxy-1-phenyl-3-(piperidine-1-carbonyl)pyrrolidin-2-one
CID 118570550
(2-fluoro-3-phenylazirin-2-yl)-pyrrolidin-1-ylmethanone
CID 146169171
3-(azepan-1-yl)-3-oxo-2-phenylpropanenitrile
CID 62877694

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-phenyl-5-(piperidine-1-carbonyl)pyrrolidine-3-carbonitrile?
The IUPAC name of (3S,5S)-5-phenyl-5-(piperidine-1-carbonyl)pyrrolidine-3-carbonitrile (CID 640439) is (3S,5S)-5-phenyl-5-(piperidine-1-carbonyl)pyrrolidine-3-carbonitrile.
What is the SMILES notation for (3S,5S)-5-phenyl-5-(piperidine-1-carbonyl)pyrrolidine-3-carbonitrile?
The canonical SMILES for (3S,5S)-5-phenyl-5-(piperidine-1-carbonyl)pyrrolidine-3-carbonitrile is N#C[C@@H]1CN[C@](C(=O)N2CCCCC2)(c2ccccc2)C1.
What is the InChIKey of (3S,5S)-5-phenyl-5-(piperidine-1-carbonyl)pyrrolidine-3-carbonitrile?
The InChIKey is CMJIGOZTODMFAA-PBHICJAKSA-N. The full InChI is InChI=1S/C17H21N3O/c18-12-14-11-17(19-13-14,15-7-3-1-4-8-15)16(21)20-9-5-2-6-10-20/h1,3-4,7-8,14,19H,2,5-6,9-11,13H2/t14-,17+/m1/s1.
What are the key properties of (3S,5S)-5-phenyl-5-(piperidine-1-carbonyl)pyrrolidine-3-carbonitrile?
(3S,5S)-5-phenyl-5-(piperidine-1-carbonyl)pyrrolidine-3-carbonitrile has a molecular weight of 283.37 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-phenyl-5-(piperidine-1-carbonyl)pyrrolidine-3-carbonitrile is sourced from PubChem (CID 640439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).