(3R)-N-[(S)-cyano-(2-methoxyphenyl)methyl]-1-cyclohexylpyrrolidine-3-carboxamide

C20H27N3O2 — CID 96528500

IUPAC(3R)-N-[(S)-cyano-(2-methoxyphenyl)methyl]-1-cyclohexylpyrrolidine-3-carboxamide
SMILESCOc1ccccc1[C@@H](C#N)NC(=O)[C@@H]1CCN(C2CCCCC2)C1
InChIInChI=1S/C20H27N3O2/c1-25-19-10-6-5-9-17(19)18(13-21)22-20(24)15-11-12-23(14-15)16-7-3-2-4-8-16/h5-6,9-10,15-16,18H,2-4,7-8,11-12,14H2,1H3,(H,22,24)/t15-,18-/m1/s1
InChIKeyGSLGYJKBABWUFG-CRAIPNDOSA-N
MW341.45 g/mol
LogP3.03
Rot. Bonds5

About (3R)-N-[(S)-cyano-(2-methoxyphenyl)methyl]-1-cyclohexylpyrrolidine-3-carboxamide

(3R)-N-[(S)-cyano-(2-methoxyphenyl)methyl]-1-cyclohexylpyrrolidine-3-carboxamide (PubChem CID 96528500) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is (3R)-N-[(S)-cyano-(2-methoxyphenyl)methyl]-1-cyclohexylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(S)-cyano-(2-methoxyphenyl)methyl]-1-cyclohexylpyrrolidine-3-carboxamide
PubChem CID96528500
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Name(3R)-N-[(S)-cyano-(2-methoxyphenyl)methyl]-1-cyclohexylpyrrolidine-3-carboxamide
SMILESCOc1ccccc1[C@@H](C#N)NC(=O)[C@@H]1CCN(C2CCCCC2)C1
InChIInChI=1S/C20H27N3O2/c1-25-19-10-6-5-9-17(19)18(13-21)22-20(24)15-11-12-23(14-15)16-7-3-2-4-8-16/h5-6,9-10,15-16,18H,2-4,7-8,11-12,14H2,1H3,(H,22,24)/t15-,18-/m1/s1
InChIKeyGSLGYJKBABWUFG-CRAIPNDOSA-N
XLogP3.03
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[cyano(cyclohexyl)methyl]-1-cyclohexylpyrrolidine-3-carboxamide
CID 127415284
(1S)-N-[(R)-cyano-(2,3-dimethoxyphenyl)methyl]cyclohex-3-ene-1-carboxamide
CID 95594162
N-[(R)-(2-chlorophenyl)-cyanomethyl]cyclopentanecarboxamide
CID 124606737
N-[cyano-(2-methoxyphenyl)methyl]propanamide
CID 56687193
N-[cyano-(2-fluorophenyl)methyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 56516677
anisole;1-cyclohexylpyrrolidine-3-carboxylic acid;ethane
CID 144968395
N-[cyano(phenyl)methyl]cycloheptanecarboxamide
CID 62586494
(3R)-N-[(R)-cyano-[(3S)-oxolan-3-yl]methyl]-1-cyclohexylpyrrolidine-3-carboxamide
CID 97221344
N-[cyano-(2-fluorophenyl)methyl]cyclopropanecarboxamide
CID 82114013
N-[cyano-(2-methoxyphenyl)methyl]-2-hydroxy-2-phenylacetamide
CID 111464535
1-[cyano-(2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 84817751
1-cyclopentyl-3-(2-methoxyphenyl)pyrrolidine
CID 86814277

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(S)-cyano-(2-methoxyphenyl)methyl]-1-cyclohexylpyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[(S)-cyano-(2-methoxyphenyl)methyl]-1-cyclohexylpyrrolidine-3-carboxamide (CID 96528500) is (3R)-N-[(S)-cyano-(2-methoxyphenyl)methyl]-1-cyclohexylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(S)-cyano-(2-methoxyphenyl)methyl]-1-cyclohexylpyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(S)-cyano-(2-methoxyphenyl)methyl]-1-cyclohexylpyrrolidine-3-carboxamide is COc1ccccc1[C@@H](C#N)NC(=O)[C@@H]1CCN(C2CCCCC2)C1.
What is the InChIKey of (3R)-N-[(S)-cyano-(2-methoxyphenyl)methyl]-1-cyclohexylpyrrolidine-3-carboxamide?
The InChIKey is GSLGYJKBABWUFG-CRAIPNDOSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-25-19-10-6-5-9-17(19)18(13-21)22-20(24)15-11-12-23(14-15)16-7-3-2-4-8-16/h5-6,9-10,15-16,18H,2-4,7-8,11-12,14H2,1H3,(H,22,24)/t15-,18-/m1/s1.
What are the key properties of (3R)-N-[(S)-cyano-(2-methoxyphenyl)methyl]-1-cyclohexylpyrrolidine-3-carboxamide?
(3R)-N-[(S)-cyano-(2-methoxyphenyl)methyl]-1-cyclohexylpyrrolidine-3-carboxamide has a molecular weight of 341.45 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(S)-cyano-(2-methoxyphenyl)methyl]-1-cyclohexylpyrrolidine-3-carboxamide is sourced from PubChem (CID 96528500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).