(2S,3R,4S)-2-cyano-N-cyclohexyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-1-carboxamide

C21H27N3O2 — CID 54651145

IUPAC(2S,3R,4S)-2-cyano-N-cyclohexyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-1-carboxamide
SMILESC/C=C/c1ccc([C@@H]2[C@@H](C#N)N(C(=O)NC3CCCCC3)[C@@H]2CO)cc1
InChIInChI=1S/C21H27N3O2/c1-2-6-15-9-11-16(12-10-15)20-18(13-22)24(19(20)14-25)21(26)23-17-7-4-3-5-8-17/h2,6,9-12,17-20,25H,3-5,7-8,14H2,1H3,(H,23,26)/b6-2+/t18-,19-,20-/m1/s1
InChIKeyNNXKPZNWPQRZNC-SXVQQCGYSA-N
MW353.47 g/mol
LogP3.41
Rot. Bonds4

About (2S,3R,4S)-2-cyano-N-cyclohexyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-1-carboxamide

(2S,3R,4S)-2-cyano-N-cyclohexyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-1-carboxamide (PubChem CID 54651145) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is (2S,3R,4S)-2-cyano-N-cyclohexyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-1-carboxamide.

Molecular Properties

Compound Name(2S,3R,4S)-2-cyano-N-cyclohexyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-1-carboxamide
PubChem CID54651145
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name(2S,3R,4S)-2-cyano-N-cyclohexyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-1-carboxamide
SMILESC/C=C/c1ccc([C@@H]2[C@@H](C#N)N(C(=O)NC3CCCCC3)[C@@H]2CO)cc1
InChIInChI=1S/C21H27N3O2/c1-2-6-15-9-11-16(12-10-15)20-18(13-22)24(19(20)14-25)21(26)23-17-7-4-3-5-8-17/h2,6,9-12,17-20,25H,3-5,7-8,14H2,1H3,(H,23,26)/b6-2+/t18-,19-,20-/m1/s1
InChIKeyNNXKPZNWPQRZNC-SXVQQCGYSA-N
XLogP3.41
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3R,4S)-2-cyano-3-[4-(cyclohexen-1-yl)phenyl]-N-cyclohexyl-4-(hydroxymethyl)azetidine-1-carboxamide
CID 54650951
(2S,3R,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-2-phenylethenyl]phenyl]azetidine-2-carbonitrile
CID 54651119
1-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-3-cyclopentyl-1-methylurea
CID 54652218
(1R,5S)-N-cyclohexyl-7-(4-prop-1-enylphenyl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxamide
CID 139032382
(2S,3S,4S)-2-cyano-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)-N-propan-2-ylazetidine-1-carboxamide
CID 54650200
(2R,3S,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile
CID 54649892
N-[[(2S,3R,4R)-4-(hydroxymethyl)-1-propanoyl-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]cyclopropanecarboxamide
CID 54651964
N-[[(2R,3S,4R)-4-(hydroxymethyl)-1-propanoyl-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]cyclopropanecarboxamide
CID 54651962
(2S,3S,4S)-1-(5-ethyl-1,3-thiazol-2-yl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile
CID 54650491
(2S,3R,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile
CID 54650115
(2R,3R,4S)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidine-2-carbonitrile
CID 139032039
(2S,3S,4R)-2-[(cyclopropanecarbonylamino)methyl]-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]-N-propylazetidine-1-carboxamide
CID 54651574

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-2-cyano-N-cyclohexyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-1-carboxamide?
The IUPAC name of (2S,3R,4S)-2-cyano-N-cyclohexyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-1-carboxamide (CID 54651145) is (2S,3R,4S)-2-cyano-N-cyclohexyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-1-carboxamide.
What is the SMILES notation for (2S,3R,4S)-2-cyano-N-cyclohexyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-1-carboxamide?
The canonical SMILES for (2S,3R,4S)-2-cyano-N-cyclohexyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-1-carboxamide is C/C=C/c1ccc([C@@H]2[C@@H](C#N)N(C(=O)NC3CCCCC3)[C@@H]2CO)cc1.
What is the InChIKey of (2S,3R,4S)-2-cyano-N-cyclohexyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-1-carboxamide?
The InChIKey is NNXKPZNWPQRZNC-SXVQQCGYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-2-6-15-9-11-16(12-10-15)20-18(13-22)24(19(20)14-25)21(26)23-17-7-4-3-5-8-17/h2,6,9-12,17-20,25H,3-5,7-8,14H2,1H3,(H,23,26)/b6-2+/t18-,19-,20-/m1/s1.
What are the key properties of (2S,3R,4S)-2-cyano-N-cyclohexyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-1-carboxamide?
(2S,3R,4S)-2-cyano-N-cyclohexyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-1-carboxamide has a molecular weight of 353.47 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-2-cyano-N-cyclohexyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-1-carboxamide is sourced from PubChem (CID 54651145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).