(2S,3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile

C19H16N2O4 — CID 54650026

IUPAC(2S,3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile
SMILESN#C[C@@H]1[C@H](c2ccccc2)[C@@H](CO)N1C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H16N2O4/c20-9-14-18(12-4-2-1-3-5-12)15(10-22)21(14)19(23)13-6-7-16-17(8-13)25-11-24-16/h1-8,14-15,18,22H,10-11H2/t14-,15-,18+/m1/s1
InChIKeyNUSFKYNBTAYYBW-RKVPGOIHSA-N
MW336.35 g/mol
LogP1.91
Rot. Bonds3

About (2S,3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile

(2S,3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile (PubChem CID 54650026) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is (2S,3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile
PubChem CID54650026
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name(2S,3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile
SMILESN#C[C@@H]1[C@H](c2ccccc2)[C@@H](CO)N1C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H16N2O4/c20-9-14-18(12-4-2-1-3-5-12)15(10-22)21(14)19(23)13-6-7-16-17(8-13)25-11-24-16/h1-8,14-15,18,22H,10-11H2/t14-,15-,18+/m1/s1
InChIKeyNUSFKYNBTAYYBW-RKVPGOIHSA-N
XLogP1.91
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1R,2aS,8bS)-4-(1,3-benzodioxole-5-carbonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]propan-1-one
CID 54653300
1-[(1S,2aS,8bS)-4-(1,3-benzodioxole-5-carbonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]propan-1-one
CID 54653235
(2S,3R,4S)-2-cyano-4-(hydroxymethyl)-3-phenyl-N-propylazetidine-1-carboxamide
CID 54650706
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-phenoxyethanone
CID 36886354
[(2R,3S)-6-(1,3-benzodioxole-5-carbonyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-cyclopentylmethanone
CID 134830079
1,3-benzodioxol-5-yl-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone
CID 99903782
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1,3-benzodioxol-5-yl)methanone;hydrochloride
CID 120748221
(2S,3R,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-2-phenylethenyl]phenyl]azetidine-2-carbonitrile
CID 54651119
[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(1,3-benzodioxol-5-yl)methanone
CID 98193084
[4-(2-aminobenzoyl)piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone
CID 119944182
1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone
CID 660185
1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
CID 803605

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile?
The IUPAC name of (2S,3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile (CID 54650026) is (2S,3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile.
What is the SMILES notation for (2S,3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile?
The canonical SMILES for (2S,3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile is N#C[C@@H]1[C@H](c2ccccc2)[C@@H](CO)N1C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of (2S,3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile?
The InChIKey is NUSFKYNBTAYYBW-RKVPGOIHSA-N. The full InChI is InChI=1S/C19H16N2O4/c20-9-14-18(12-4-2-1-3-5-12)15(10-22)21(14)19(23)13-6-7-16-17(8-13)25-11-24-16/h1-8,14-15,18,22H,10-11H2/t14-,15-,18+/m1/s1.
What are the key properties of (2S,3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile?
(2S,3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile has a molecular weight of 336.35 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile is sourced from PubChem (CID 54650026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).