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

C20H17ClN2O2 — CID 134134132

IUPAC(Z)-2-[[(2R,3S)-2-(4-chlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enenitrile
SMILESCO[C@@H]1C(=O)N(C/C(C#N)=C/c2ccccc2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClN2O2/c1-25-19-18(16-7-9-17(21)10-8-16)23(20(19)24)13-15(12-22)11-14-5-3-2-4-6-14/h2-11,18-19H,13H2,1H3/b15-11+/t18-,19+/m1/s1
InChIKeyCFKYSAXQFREBPP-IQUSIQNSSA-N
MW352.82 g/mol
LogP3.85
Rot. Bonds5

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

(Z)-2-[[(2R,3S)-2-(4-chlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enenitrile (PubChem CID 134134132) has the molecular formula C20H17ClN2O2 and a molecular weight of 352.82 g/mol. Its IUPAC name is (Z)-2-[[(2R,3S)-2-(4-chlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[[(2R,3S)-2-(4-chlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enenitrile
PubChem CID134134132
Molecular FormulaC20H17ClN2O2
Molecular Weight352.82 g/mol
Exact Mass352.10
IUPAC Name(Z)-2-[[(2R,3S)-2-(4-chlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enenitrile
SMILESCO[C@@H]1C(=O)N(C/C(C#N)=C/c2ccccc2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClN2O2/c1-25-19-18(16-7-9-17(21)10-8-16)23(20(19)24)13-15(12-22)11-14-5-3-2-4-6-14/h2-11,18-19H,13H2,1H3/b15-11+/t18-,19+/m1/s1
InChIKeyCFKYSAXQFREBPP-IQUSIQNSSA-N
XLogP3.85
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[[(2R,3S)-2-(4-chlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enenitrile?
The IUPAC name of (Z)-2-[[(2R,3S)-2-(4-chlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enenitrile (CID 134134132) is (Z)-2-[[(2R,3S)-2-(4-chlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enenitrile.
What is the SMILES notation for (Z)-2-[[(2R,3S)-2-(4-chlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enenitrile?
The canonical SMILES for (Z)-2-[[(2R,3S)-2-(4-chlorophenyl)-3-methoxy-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(Cl)cc1.
What is the InChIKey of (Z)-2-[[(2R,3S)-2-(4-chlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enenitrile?
The InChIKey is CFKYSAXQFREBPP-IQUSIQNSSA-N. The full InChI is InChI=1S/C20H17ClN2O2/c1-25-19-18(16-7-9-17(21)10-8-16)23(20(19)24)13-15(12-22)11-14-5-3-2-4-6-14/h2-11,18-19H,13H2,1H3/b15-11+/t18-,19+/m1/s1.
What are the key properties of (Z)-2-[[(2R,3S)-2-(4-chlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enenitrile?
(Z)-2-[[(2R,3S)-2-(4-chlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enenitrile has a molecular weight of 352.82 g/mol, XLogP of 3.85, 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)-2-(4-chlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enenitrile is sourced from PubChem (CID 134134132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).