(2S)-1-(2-chloro-5-phenylphenyl)-N-(cyanomethyl)pyrrolidine-2-carboxamide

C19H18ClN3O — CID 91400689

IUPAC(2S)-1-(2-chloro-5-phenylphenyl)-N-(cyanomethyl)pyrrolidine-2-carboxamide
SMILESN#CCNC(=O)[C@@H]1CCCN1c1cc(-c2ccccc2)ccc1Cl
InChIInChI=1S/C19H18ClN3O/c20-16-9-8-15(14-5-2-1-3-6-14)13-18(16)23-12-4-7-17(23)19(24)22-11-10-21/h1-3,5-6,8-9,13,17H,4,7,11-12H2,(H,22,24)/t17-/m0/s1
InChIKeyHPKRSCWIGYSZRJ-KRWDZBQOSA-N
MW339.83 g/mol
LogP3.62
Rot. Bonds4

About (2S)-1-(2-chloro-5-phenylphenyl)-N-(cyanomethyl)pyrrolidine-2-carboxamide

(2S)-1-(2-chloro-5-phenylphenyl)-N-(cyanomethyl)pyrrolidine-2-carboxamide (PubChem CID 91400689) has the molecular formula C19H18ClN3O and a molecular weight of 339.83 g/mol. Its IUPAC name is (2S)-1-(2-chloro-5-phenylphenyl)-N-(cyanomethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(2-chloro-5-phenylphenyl)-N-(cyanomethyl)pyrrolidine-2-carboxamide
PubChem CID91400689
Molecular FormulaC19H18ClN3O
Molecular Weight339.83 g/mol
Exact Mass339.11
IUPAC Name(2S)-1-(2-chloro-5-phenylphenyl)-N-(cyanomethyl)pyrrolidine-2-carboxamide
SMILESN#CCNC(=O)[C@@H]1CCCN1c1cc(-c2ccccc2)ccc1Cl
InChIInChI=1S/C19H18ClN3O/c20-16-9-8-15(14-5-2-1-3-6-14)13-18(16)23-12-4-7-17(23)19(24)22-11-10-21/h1-3,5-6,8-9,13,17H,4,7,11-12H2,(H,22,24)/t17-/m0/s1
InChIKeyHPKRSCWIGYSZRJ-KRWDZBQOSA-N
XLogP3.62
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-chloro-5-phenylphenyl)-N-(cyanomethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(2-chloro-5-phenylphenyl)-N-(cyanomethyl)pyrrolidine-2-carboxamide (CID 91400689) is (2S)-1-(2-chloro-5-phenylphenyl)-N-(cyanomethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(2-chloro-5-phenylphenyl)-N-(cyanomethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(2-chloro-5-phenylphenyl)-N-(cyanomethyl)pyrrolidine-2-carboxamide is N#CCNC(=O)[C@@H]1CCCN1c1cc(-c2ccccc2)ccc1Cl.
What is the InChIKey of (2S)-1-(2-chloro-5-phenylphenyl)-N-(cyanomethyl)pyrrolidine-2-carboxamide?
The InChIKey is HPKRSCWIGYSZRJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H18ClN3O/c20-16-9-8-15(14-5-2-1-3-6-14)13-18(16)23-12-4-7-17(23)19(24)22-11-10-21/h1-3,5-6,8-9,13,17H,4,7,11-12H2,(H,22,24)/t17-/m0/s1.
What are the key properties of (2S)-1-(2-chloro-5-phenylphenyl)-N-(cyanomethyl)pyrrolidine-2-carboxamide?
(2S)-1-(2-chloro-5-phenylphenyl)-N-(cyanomethyl)pyrrolidine-2-carboxamide has a molecular weight of 339.83 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-chloro-5-phenylphenyl)-N-(cyanomethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 91400689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).