(3S)-1-benzhydryl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidine-2-carbonitrile

C19H18N2O2 — CID 134831069

IUPAC(3S)-1-benzhydryl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidine-2-carbonitrile
SMILESC[C@@H](O)[C@H]1C(=O)N(C(c2ccccc2)c2ccccc2)C1C#N
InChIInChI=1S/C19H18N2O2/c1-13(22)17-16(12-20)21(19(17)23)18(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,13,16-18,22H,1H3/t13-,16?,17-/m1/s1
InChIKeyDGBMAFSXRFSREW-BGJMICDISA-N
MW306.37 g/mol
LogP2.51
Rot. Bonds4

About (3S)-1-benzhydryl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidine-2-carbonitrile

(3S)-1-benzhydryl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidine-2-carbonitrile (PubChem CID 134831069) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is (3S)-1-benzhydryl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidine-2-carbonitrile.

Molecular Properties

Compound Name(3S)-1-benzhydryl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidine-2-carbonitrile
PubChem CID134831069
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Name(3S)-1-benzhydryl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidine-2-carbonitrile
SMILESC[C@@H](O)[C@H]1C(=O)N(C(c2ccccc2)c2ccccc2)C1C#N
InChIInChI=1S/C19H18N2O2/c1-13(22)17-16(12-20)21(19(17)23)18(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,13,16-18,22H,1H3/t13-,16?,17-/m1/s1
InChIKeyDGBMAFSXRFSREW-BGJMICDISA-N
XLogP2.51
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(diphenyl)methyl-3(S)-[1'(R)-hydroxoethyl]-4(S)-[2",2"-dimethyl-1"-oxopropyl]-2-azetidinone
CID 11382972
(3S,4S)-1-benzyl-4-ethynyl-3-[(1R)-1-hydroxyethyl]azetidin-2-one
CID 18610838
1-Benzyl-4-(difluoromethyl)-3-(1-hydroxyethyl)azetidin-2-one
CID 85692836
(2S,3S)-1-benzhydryl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidine-2-carbaldehyde
CID 16082489
[(2R,3R)-1-benzhydryl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl] acetate
CID 53391770
(4R,5S,8R)-7-benzyl-4-hydroxy-7-azatricyclo[11.4.0.05,8]heptadeca-1(17),13,15-trien-2,11-diyn-6-one
CID 101403656
(3S,4R)-1-benzyl-3-(hydroxymethyl)-4-methylazetidin-2-one
CID 135070227
(3R,4R)-1-benzyl-3-(hydroxymethyl)-4-methylazetidin-2-one
CID 135080707
(3S,4S)-1-benzyl-3-fluoro-3-(1-hydroxyethyl)-4-phenylazetidin-2-one
CID 72190988
(3S,4S)-1-benzyl-3-fluoro-3-(1-hydroxy-2-methylpropyl)-4-phenylazetidin-2-one
CID 72190989
(3S,4S)-1-benzyl-3-[cyclohexyl(hydroxy)methyl]-3-fluoro-4-phenylazetidin-2-one
CID 72190990
(3S,4S)-1-benzyl-3-fluoro-3-(1-hydroxy-2,2-dimethylpropyl)-4-phenylazetidin-2-one
CID 72190991

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzhydryl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidine-2-carbonitrile?
The IUPAC name of (3S)-1-benzhydryl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidine-2-carbonitrile (CID 134831069) is (3S)-1-benzhydryl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidine-2-carbonitrile.
What is the SMILES notation for (3S)-1-benzhydryl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidine-2-carbonitrile?
The canonical SMILES for (3S)-1-benzhydryl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidine-2-carbonitrile is C[C@@H](O)[C@H]1C(=O)N(C(c2ccccc2)c2ccccc2)C1C#N.
What is the InChIKey of (3S)-1-benzhydryl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidine-2-carbonitrile?
The InChIKey is DGBMAFSXRFSREW-BGJMICDISA-N. The full InChI is InChI=1S/C19H18N2O2/c1-13(22)17-16(12-20)21(19(17)23)18(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,13,16-18,22H,1H3/t13-,16?,17-/m1/s1.
What are the key properties of (3S)-1-benzhydryl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidine-2-carbonitrile?
(3S)-1-benzhydryl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidine-2-carbonitrile has a molecular weight of 306.37 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzhydryl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidine-2-carbonitrile is sourced from PubChem (CID 134831069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).