(2S,3S,4S)-2-cyano-3-[4-(cyclopenten-1-yl)phenyl]-N-cyclopentyl-4-(hydroxymethyl)azetidine-1-carboxamide

C22H27N3O2 — CID 54650483

IUPAC(2S,3S,4S)-2-cyano-3-[4-(cyclopenten-1-yl)phenyl]-N-cyclopentyl-4-(hydroxymethyl)azetidine-1-carboxamide
SMILESN#C[C@@H]1[C@H](c2ccc(C3=CCCC3)cc2)[C@@H](CO)N1C(=O)NC1CCCC1
InChIInChI=1S/C22H27N3O2/c23-13-19-21(17-11-9-16(10-12-17)15-5-1-2-6-15)20(14-26)25(19)22(27)24-18-7-3-4-8-18/h5,9-12,18-21,26H,1-4,6-8,14H2,(H,24,27)/t19-,20-,21+/m1/s1
InChIKeyHUDUUGKYIKKSDE-NJYVYQBISA-N
MW365.48 g/mol
LogP3.56
Rot. Bonds4

About (2S,3S,4S)-2-cyano-3-[4-(cyclopenten-1-yl)phenyl]-N-cyclopentyl-4-(hydroxymethyl)azetidine-1-carboxamide

(2S,3S,4S)-2-cyano-3-[4-(cyclopenten-1-yl)phenyl]-N-cyclopentyl-4-(hydroxymethyl)azetidine-1-carboxamide (PubChem CID 54650483) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is (2S,3S,4S)-2-cyano-3-[4-(cyclopenten-1-yl)phenyl]-N-cyclopentyl-4-(hydroxymethyl)azetidine-1-carboxamide.

Molecular Properties

Compound Name(2S,3S,4S)-2-cyano-3-[4-(cyclopenten-1-yl)phenyl]-N-cyclopentyl-4-(hydroxymethyl)azetidine-1-carboxamide
PubChem CID54650483
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name(2S,3S,4S)-2-cyano-3-[4-(cyclopenten-1-yl)phenyl]-N-cyclopentyl-4-(hydroxymethyl)azetidine-1-carboxamide
SMILESN#C[C@@H]1[C@H](c2ccc(C3=CCCC3)cc2)[C@@H](CO)N1C(=O)NC1CCCC1
InChIInChI=1S/C22H27N3O2/c23-13-19-21(17-11-9-16(10-12-17)15-5-1-2-6-15)20(14-26)25(19)22(27)24-18-7-3-4-8-18/h5,9-12,18-21,26H,1-4,6-8,14H2,(H,24,27)/t19-,20-,21+/m1/s1
InChIKeyHUDUUGKYIKKSDE-NJYVYQBISA-N
XLogP3.56
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-2-cyano-3-[4-(cyclopenten-1-yl)phenyl]-N-cyclopentyl-4-(hydroxymethyl)azetidine-1-carboxamide?
The IUPAC name of (2S,3S,4S)-2-cyano-3-[4-(cyclopenten-1-yl)phenyl]-N-cyclopentyl-4-(hydroxymethyl)azetidine-1-carboxamide (CID 54650483) is (2S,3S,4S)-2-cyano-3-[4-(cyclopenten-1-yl)phenyl]-N-cyclopentyl-4-(hydroxymethyl)azetidine-1-carboxamide.
What is the SMILES notation for (2S,3S,4S)-2-cyano-3-[4-(cyclopenten-1-yl)phenyl]-N-cyclopentyl-4-(hydroxymethyl)azetidine-1-carboxamide?
The canonical SMILES for (2S,3S,4S)-2-cyano-3-[4-(cyclopenten-1-yl)phenyl]-N-cyclopentyl-4-(hydroxymethyl)azetidine-1-carboxamide is N#C[C@@H]1[C@H](c2ccc(C3=CCCC3)cc2)[C@@H](CO)N1C(=O)NC1CCCC1.
What is the InChIKey of (2S,3S,4S)-2-cyano-3-[4-(cyclopenten-1-yl)phenyl]-N-cyclopentyl-4-(hydroxymethyl)azetidine-1-carboxamide?
The InChIKey is HUDUUGKYIKKSDE-NJYVYQBISA-N. The full InChI is InChI=1S/C22H27N3O2/c23-13-19-21(17-11-9-16(10-12-17)15-5-1-2-6-15)20(14-26)25(19)22(27)24-18-7-3-4-8-18/h5,9-12,18-21,26H,1-4,6-8,14H2,(H,24,27)/t19-,20-,21+/m1/s1.
What are the key properties of (2S,3S,4S)-2-cyano-3-[4-(cyclopenten-1-yl)phenyl]-N-cyclopentyl-4-(hydroxymethyl)azetidine-1-carboxamide?
(2S,3S,4S)-2-cyano-3-[4-(cyclopenten-1-yl)phenyl]-N-cyclopentyl-4-(hydroxymethyl)azetidine-1-carboxamide has a molecular weight of 365.48 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-2-cyano-3-[4-(cyclopenten-1-yl)phenyl]-N-cyclopentyl-4-(hydroxymethyl)azetidine-1-carboxamide is sourced from PubChem (CID 54650483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).