(2S,4R)-N-[(1S)-1-cyano-2-(4-phenylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide

C20H21N3O2 — CID 42641779

IUPAC(2S,4R)-N-[(1S)-1-cyano-2-(4-phenylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H]1C[C@@H](O)CN1
InChIInChI=1S/C20H21N3O2/c21-12-17(23-20(25)19-11-18(24)13-22-19)10-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-9,17-19,22,24H,10-11,13H2,(H,23,25)/t17-,18+,19-/m0/s1
InChIKeyMGFTXCGHJLDIQL-OTWHNJEPSA-N
MW335.41 g/mol
LogP1.63
Rot. Bonds5

About (2S,4R)-N-[(1S)-1-cyano-2-(4-phenylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-N-[(1S)-1-cyano-2-(4-phenylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 42641779) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is (2S,4R)-N-[(1S)-1-cyano-2-(4-phenylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(1S)-1-cyano-2-(4-phenylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID42641779
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name(2S,4R)-N-[(1S)-1-cyano-2-(4-phenylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H]1C[C@@H](O)CN1
InChIInChI=1S/C20H21N3O2/c21-12-17(23-20(25)19-11-18(24)13-22-19)10-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-9,17-19,22,24H,10-11,13H2,(H,23,25)/t17-,18+,19-/m0/s1
InChIKeyMGFTXCGHJLDIQL-OTWHNJEPSA-N
XLogP1.63
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1S)-1-cyano-2-(4-phenylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(1S)-1-cyano-2-(4-phenylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 42641779) is (2S,4R)-N-[(1S)-1-cyano-2-(4-phenylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(1S)-1-cyano-2-(4-phenylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(1S)-1-cyano-2-(4-phenylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide is N#C[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H]1C[C@@H](O)CN1.
What is the InChIKey of (2S,4R)-N-[(1S)-1-cyano-2-(4-phenylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is MGFTXCGHJLDIQL-OTWHNJEPSA-N. The full InChI is InChI=1S/C20H21N3O2/c21-12-17(23-20(25)19-11-18(24)13-22-19)10-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-9,17-19,22,24H,10-11,13H2,(H,23,25)/t17-,18+,19-/m0/s1.
What are the key properties of (2S,4R)-N-[(1S)-1-cyano-2-(4-phenylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-N-[(1S)-1-cyano-2-(4-phenylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 335.41 g/mol, XLogP of 1.63, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(1S)-1-cyano-2-(4-phenylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 42641779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).