(2S,4S)-N-(2-benzyl-1-cyanocyclopropyl)-4-methylsulfanylpyrrolidine-2-carboxamide

C17H21N3OS — CID 46882915

IUPAC(2S,4S)-N-(2-benzyl-1-cyanocyclopropyl)-4-methylsulfanylpyrrolidine-2-carboxamide
SMILESCS[C@@H]1CN[C@H](C(=O)NC2(C#N)CC2Cc2ccccc2)C1
InChIInChI=1S/C17H21N3OS/c1-22-14-8-15(19-10-14)16(21)20-17(11-18)9-13(17)7-12-5-3-2-4-6-12/h2-6,13-15,19H,7-10H2,1H3,(H,20,21)/t13?,14-,15-,17?/m0/s1
InChIKeyXSOLZYSVIWKGHX-GWUWNPHMSA-N
MW315.44 g/mol
LogP1.72
Rot. Bonds5

About (2S,4S)-N-(2-benzyl-1-cyanocyclopropyl)-4-methylsulfanylpyrrolidine-2-carboxamide

(2S,4S)-N-(2-benzyl-1-cyanocyclopropyl)-4-methylsulfanylpyrrolidine-2-carboxamide (PubChem CID 46882915) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is (2S,4S)-N-(2-benzyl-1-cyanocyclopropyl)-4-methylsulfanylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-(2-benzyl-1-cyanocyclopropyl)-4-methylsulfanylpyrrolidine-2-carboxamide
PubChem CID46882915
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name(2S,4S)-N-(2-benzyl-1-cyanocyclopropyl)-4-methylsulfanylpyrrolidine-2-carboxamide
SMILESCS[C@@H]1CN[C@H](C(=O)NC2(C#N)CC2Cc2ccccc2)C1
InChIInChI=1S/C17H21N3OS/c1-22-14-8-15(19-10-14)16(21)20-17(11-18)9-13(17)7-12-5-3-2-4-6-12/h2-6,13-15,19H,7-10H2,1H3,(H,20,21)/t13?,14-,15-,17?/m0/s1
InChIKeyXSOLZYSVIWKGHX-GWUWNPHMSA-N
XLogP1.72
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-(2-benzyl-1-cyanocyclopropyl)-4-methylsulfanylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-(2-benzyl-1-cyanocyclopropyl)-4-methylsulfanylpyrrolidine-2-carboxamide (CID 46882915) is (2S,4S)-N-(2-benzyl-1-cyanocyclopropyl)-4-methylsulfanylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-(2-benzyl-1-cyanocyclopropyl)-4-methylsulfanylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-(2-benzyl-1-cyanocyclopropyl)-4-methylsulfanylpyrrolidine-2-carboxamide is CS[C@@H]1CN[C@H](C(=O)NC2(C#N)CC2Cc2ccccc2)C1.
What is the InChIKey of (2S,4S)-N-(2-benzyl-1-cyanocyclopropyl)-4-methylsulfanylpyrrolidine-2-carboxamide?
The InChIKey is XSOLZYSVIWKGHX-GWUWNPHMSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-22-14-8-15(19-10-14)16(21)20-17(11-18)9-13(17)7-12-5-3-2-4-6-12/h2-6,13-15,19H,7-10H2,1H3,(H,20,21)/t13?,14-,15-,17?/m0/s1.
What are the key properties of (2S,4S)-N-(2-benzyl-1-cyanocyclopropyl)-4-methylsulfanylpyrrolidine-2-carboxamide?
(2S,4S)-N-(2-benzyl-1-cyanocyclopropyl)-4-methylsulfanylpyrrolidine-2-carboxamide has a molecular weight of 315.44 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-(2-benzyl-1-cyanocyclopropyl)-4-methylsulfanylpyrrolidine-2-carboxamide is sourced from PubChem (CID 46882915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).