(Z)-2-[[(2R,3S)-3-methoxy-2-(4-methylphenyl)-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enenitrile

C21H20N2O2 — CID 134138827

IUPAC(Z)-2-[[(2R,3S)-3-methoxy-2-(4-methylphenyl)-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enenitrile
SMILESCO[C@@H]1C(=O)N(C/C(C#N)=C/c2ccccc2)[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C21H20N2O2/c1-15-8-10-18(11-9-15)19-20(25-2)21(24)23(19)14-17(13-22)12-16-6-4-3-5-7-16/h3-12,19-20H,14H2,1-2H3/b17-12+/t19-,20+/m1/s1
InChIKeyDIUGHFKCPYABJO-NPJZFRQBSA-N
MW332.40 g/mol
LogP3.50
Rot. Bonds5

About (Z)-2-[[(2R,3S)-3-methoxy-2-(4-methylphenyl)-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enenitrile

(Z)-2-[[(2R,3S)-3-methoxy-2-(4-methylphenyl)-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enenitrile (PubChem CID 134138827) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is (Z)-2-[[(2R,3S)-3-methoxy-2-(4-methylphenyl)-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[[(2R,3S)-3-methoxy-2-(4-methylphenyl)-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enenitrile
PubChem CID134138827
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name(Z)-2-[[(2R,3S)-3-methoxy-2-(4-methylphenyl)-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enenitrile
SMILESCO[C@@H]1C(=O)N(C/C(C#N)=C/c2ccccc2)[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C21H20N2O2/c1-15-8-10-18(11-9-15)19-20(25-2)21(24)23(19)14-17(13-22)12-16-6-4-3-5-7-16/h3-12,19-20H,14H2,1-2H3/b17-12+/t19-,20+/m1/s1
InChIKeyDIUGHFKCPYABJO-NPJZFRQBSA-N
XLogP3.50
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze (Z)-2-[[(2R,3S)-3-methoxy-2-(4-methylphenyl)-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enenitrile with MolForge

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Related Compounds

1-Benzyl-2-(4-methylphenyl)-4-oxo-3-azetidinyl acetate
CID 4231036
(Z)-2-[[(2R,3S)-2-(4-fluorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enenitrile
CID 134140894
(3R,4S)-3-methoxy-1-methylsulfanyl-4-phenylazetidin-2-one
CID 9834446
(3S,4R)-1-Acetyl-3-methoxy-4-phenyl-azetidin-2-one
CID 44319641
(3S,4R)-3-[(1R,2S,5R)-2-isopropyl-5-methyl-cyclohexoxy]-1-[(1S)-1-phenylethyl]-4-[(E)-styryl]azetidin-2-one
CID 118717235
(3S,4R)-3-[(1R,2S,5R)-2-isopropyl-5-methyl-cyclohexoxy]-1-[(1S)-1-phenylethyl]-4-(p-tolyl)azetidin-2-one
CID 118717239
(3S,4R)-3-[(1R,2S,5R)-2-isopropyl-5-methyl-cyclohexoxy]-4-(m-tolyl)-1-[(1S)-1-phenylethyl]azetidin-2-one
CID 118717240
(3S,4R)-4-(4-fluorophenyl)-3-[(1R,2S,5R)-2-isopropyl-5-methyl-cyclohexoxy]-1-[(1S)-1-phenylethyl]azetidin-2-one
CID 118717241
(Z)-2-[[(2R,3S)-2-(4-chlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enenitrile
CID 134134132
(Z)-2-[[(2R,3S)-2-(2,4-dichlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enenitrile
CID 134135707
(Z)-2-[[(2R,3S)-2-(2-bromophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enenitrile
CID 134138480
methyl (E)-2-[[(3S,4R)-3-methoxy-2-oxo-4-phenylazetidin-1-yl]methyl]-3-phenylprop-2-enoate
CID 134142180

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[[(2R,3S)-3-methoxy-2-(4-methylphenyl)-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enenitrile?
The IUPAC name of (Z)-2-[[(2R,3S)-3-methoxy-2-(4-methylphenyl)-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enenitrile (CID 134138827) is (Z)-2-[[(2R,3S)-3-methoxy-2-(4-methylphenyl)-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enenitrile.
What is the SMILES notation for (Z)-2-[[(2R,3S)-3-methoxy-2-(4-methylphenyl)-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enenitrile?
The canonical SMILES for (Z)-2-[[(2R,3S)-3-methoxy-2-(4-methylphenyl)-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enenitrile is CO[C@@H]1C(=O)N(C/C(C#N)=C/c2ccccc2)[C@@H]1c1ccc(C)cc1.
What is the InChIKey of (Z)-2-[[(2R,3S)-3-methoxy-2-(4-methylphenyl)-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enenitrile?
The InChIKey is DIUGHFKCPYABJO-NPJZFRQBSA-N. The full InChI is InChI=1S/C21H20N2O2/c1-15-8-10-18(11-9-15)19-20(25-2)21(24)23(19)14-17(13-22)12-16-6-4-3-5-7-16/h3-12,19-20H,14H2,1-2H3/b17-12+/t19-,20+/m1/s1.
What are the key properties of (Z)-2-[[(2R,3S)-3-methoxy-2-(4-methylphenyl)-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enenitrile?
(Z)-2-[[(2R,3S)-3-methoxy-2-(4-methylphenyl)-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enenitrile has a molecular weight of 332.40 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[[(2R,3S)-3-methoxy-2-(4-methylphenyl)-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enenitrile is sourced from PubChem (CID 134138827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).