(2S,3S,4R)-2-cyano-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide

C21H27N3O2 — CID 54650184

IUPAC(2S,3S,4R)-2-cyano-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide
SMILESCCCNC(=O)N1[C@H](C#N)[C@H](c2ccc(C3=CCCCC3)cc2)[C@@H]1CO
InChIInChI=1S/C21H27N3O2/c1-2-12-23-21(26)24-18(13-22)20(19(24)14-25)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h6,8-11,18-20,25H,2-5,7,12,14H2,1H3,(H,23,26)/t18-,19+,20+/m1/s1
InChIKeyBSUDBHASFVKNIG-AABGKKOBSA-N
MW353.47 g/mol
LogP3.42
Rot. Bonds5

About (2S,3S,4R)-2-cyano-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide

(2S,3S,4R)-2-cyano-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide (PubChem CID 54650184) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is (2S,3S,4R)-2-cyano-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R)-2-cyano-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide
PubChem CID54650184
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name(2S,3S,4R)-2-cyano-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide
SMILESCCCNC(=O)N1[C@H](C#N)[C@H](c2ccc(C3=CCCCC3)cc2)[C@@H]1CO
InChIInChI=1S/C21H27N3O2/c1-2-12-23-21(26)24-18(13-22)20(19(24)14-25)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h6,8-11,18-20,25H,2-5,7,12,14H2,1H3,(H,23,26)/t18-,19+,20+/m1/s1
InChIKeyBSUDBHASFVKNIG-AABGKKOBSA-N
XLogP3.42
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-2-cyano-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide?
The IUPAC name of (2S,3S,4R)-2-cyano-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide (CID 54650184) is (2S,3S,4R)-2-cyano-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide.
What is the SMILES notation for (2S,3S,4R)-2-cyano-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide?
The canonical SMILES for (2S,3S,4R)-2-cyano-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide is CCCNC(=O)N1[C@H](C#N)[C@H](c2ccc(C3=CCCCC3)cc2)[C@@H]1CO.
What is the InChIKey of (2S,3S,4R)-2-cyano-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide?
The InChIKey is BSUDBHASFVKNIG-AABGKKOBSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-2-12-23-21(26)24-18(13-22)20(19(24)14-25)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h6,8-11,18-20,25H,2-5,7,12,14H2,1H3,(H,23,26)/t18-,19+,20+/m1/s1.
What are the key properties of (2S,3S,4R)-2-cyano-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide?
(2S,3S,4R)-2-cyano-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide has a molecular weight of 353.47 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-2-cyano-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide is sourced from PubChem (CID 54650184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).