4-[(2S,3R)-3-hydroxy-4-oxo-1-[(1S)-1-phenylethyl]azetidin-2-yl]benzonitrile

C18H16N2O2 — CID 54101496

IUPAC4-[(2S,3R)-3-hydroxy-4-oxo-1-[(1S)-1-phenylethyl]azetidin-2-yl]benzonitrile
SMILESC[C@@H](c1ccccc1)N1C(=O)[C@H](O)[C@@H]1c1ccc(C#N)cc1
InChIInChI=1S/C18H16N2O2/c1-12(14-5-3-2-4-6-14)20-16(17(21)18(20)22)15-9-7-13(11-19)8-10-15/h2-10,12,16-17,21H,1H3/t12-,16-,17+/m0/s1
InChIKeyNAUORMQMGYHCNT-AFAVFJNCSA-N
MW292.34 g/mol
LogP2.56
Rot. Bonds3

About 4-[(2S,3R)-3-hydroxy-4-oxo-1-[(1S)-1-phenylethyl]azetidin-2-yl]benzonitrile

4-[(2S,3R)-3-hydroxy-4-oxo-1-[(1S)-1-phenylethyl]azetidin-2-yl]benzonitrile (PubChem CID 54101496) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 4-[(2S,3R)-3-hydroxy-4-oxo-1-[(1S)-1-phenylethyl]azetidin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[(2S,3R)-3-hydroxy-4-oxo-1-[(1S)-1-phenylethyl]azetidin-2-yl]benzonitrile
PubChem CID54101496
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Name4-[(2S,3R)-3-hydroxy-4-oxo-1-[(1S)-1-phenylethyl]azetidin-2-yl]benzonitrile
SMILESC[C@@H](c1ccccc1)N1C(=O)[C@H](O)[C@@H]1c1ccc(C#N)cc1
InChIInChI=1S/C18H16N2O2/c1-12(14-5-3-2-4-6-14)20-16(17(21)18(20)22)15-9-7-13(11-19)8-10-15/h2-10,12,16-17,21H,1H3/t12-,16-,17+/m0/s1
InChIKeyNAUORMQMGYHCNT-AFAVFJNCSA-N
XLogP2.56
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-hydroxy-4-oxo-1-(1-phenylethyl)azetidin-3-yl]benzonitrile
CID 21219514
actinium;bis(3-hydroxy-4-phenyl-1-(1-phenylethyl)azetidin-2-one);methane;1-phenyl-N-(1-phenylethyl)methanimine
CID 159551817
4-[(2S)-4-oxo-3-[(1S)-1-phenylethyl]-1,2-dihydroquinazolin-2-yl]benzonitrile
CID 40790571
[2-oxo-4-phenyl-1-(1-phenylethyl)azetidin-3-yl] acetate
CID 22901647
[2-oxo-4-phenyl-1-[(1S)-1-phenylethyl]azetidin-3-yl] 2-methylpropanoate
CID 67705047
4-[(1R)-1-phenylethyl]benzonitrile
CID 118361850
[(3S)-2-(4-fluorophenyl)-4-oxo-1-(1-phenylethyl)azetidin-3-yl] acetate
CID 54404582
methyl 2-(3-hydroxy-2-oxo-4-phenylazetidin-1-yl)-2-phenylacetate
CID 20522495
4-hydroxy-1-(1-phenylethyl)-3-[4-(trifluoromethyl)phenyl]azetidin-2-one
CID 21219501
4-[1-(4-fluorophenyl)-3-(3-hydroxy-3-phenylpropyl)-4-oxoazetidin-2-yl]benzonitrile
CID 18374574
[(2R,3R,4S)-3,4-dihydroxy-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate
CID 72713131
4-[(2S,3S)-3,5-dimethyl-4-oxo-1-phenyl-2,3-dihydropyridin-2-yl]benzonitrile
CID 53375337

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R)-3-hydroxy-4-oxo-1-[(1S)-1-phenylethyl]azetidin-2-yl]benzonitrile?
The IUPAC name of 4-[(2S,3R)-3-hydroxy-4-oxo-1-[(1S)-1-phenylethyl]azetidin-2-yl]benzonitrile (CID 54101496) is 4-[(2S,3R)-3-hydroxy-4-oxo-1-[(1S)-1-phenylethyl]azetidin-2-yl]benzonitrile.
What is the SMILES notation for 4-[(2S,3R)-3-hydroxy-4-oxo-1-[(1S)-1-phenylethyl]azetidin-2-yl]benzonitrile?
The canonical SMILES for 4-[(2S,3R)-3-hydroxy-4-oxo-1-[(1S)-1-phenylethyl]azetidin-2-yl]benzonitrile is C[C@@H](c1ccccc1)N1C(=O)[C@H](O)[C@@H]1c1ccc(C#N)cc1.
What is the InChIKey of 4-[(2S,3R)-3-hydroxy-4-oxo-1-[(1S)-1-phenylethyl]azetidin-2-yl]benzonitrile?
The InChIKey is NAUORMQMGYHCNT-AFAVFJNCSA-N. The full InChI is InChI=1S/C18H16N2O2/c1-12(14-5-3-2-4-6-14)20-16(17(21)18(20)22)15-9-7-13(11-19)8-10-15/h2-10,12,16-17,21H,1H3/t12-,16-,17+/m0/s1.
What are the key properties of 4-[(2S,3R)-3-hydroxy-4-oxo-1-[(1S)-1-phenylethyl]azetidin-2-yl]benzonitrile?
4-[(2S,3R)-3-hydroxy-4-oxo-1-[(1S)-1-phenylethyl]azetidin-2-yl]benzonitrile has a molecular weight of 292.34 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R)-3-hydroxy-4-oxo-1-[(1S)-1-phenylethyl]azetidin-2-yl]benzonitrile is sourced from PubChem (CID 54101496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).