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

C21H20ClNO4 — CID 134148198

IUPACmethyl (E)-2-[[(2R,3S)-2-(3-chlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1)CN1C(=O)[C@@H](OC)[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C21H20ClNO4/c1-26-19-18(15-9-6-10-17(22)12-15)23(20(19)24)13-16(21(25)27-2)11-14-7-4-3-5-8-14/h3-12,18-19H,13H2,1-2H3/b16-11+/t18-,19+/m1/s1
InChIKeyYYAZXYIBXCCHHG-SBSMOFILSA-N
MW385.85 g/mol
LogP3.49
Rot. Bonds6

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

methyl (E)-2-[[(2R,3S)-2-(3-chlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate (PubChem CID 134148198) has the molecular formula C21H20ClNO4 and a molecular weight of 385.85 g/mol. Its IUPAC name is methyl (E)-2-[[(2R,3S)-2-(3-chlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[[(2R,3S)-2-(3-chlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate
PubChem CID134148198
Molecular FormulaC21H20ClNO4
Molecular Weight385.85 g/mol
Exact Mass385.11
IUPAC Namemethyl (E)-2-[[(2R,3S)-2-(3-chlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1)CN1C(=O)[C@@H](OC)[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C21H20ClNO4/c1-26-19-18(15-9-6-10-17(22)12-15)23(20(19)24)13-16(21(25)27-2)11-14-7-4-3-5-8-14/h3-12,18-19H,13H2,1-2H3/b16-11+/t18-,19+/m1/s1
InChIKeyYYAZXYIBXCCHHG-SBSMOFILSA-N
XLogP3.49
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[[(2R,3S)-2-(3-chlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate?
The IUPAC name of methyl (E)-2-[[(2R,3S)-2-(3-chlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate (CID 134148198) is methyl (E)-2-[[(2R,3S)-2-(3-chlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[[(2R,3S)-2-(3-chlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate?
The canonical SMILES for methyl (E)-2-[[(2R,3S)-2-(3-chlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate is COC(=O)/C(=C/c1ccccc1)CN1C(=O)[C@@H](OC)[C@H]1c1cccc(Cl)c1.
What is the InChIKey of methyl (E)-2-[[(2R,3S)-2-(3-chlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate?
The InChIKey is YYAZXYIBXCCHHG-SBSMOFILSA-N. The full InChI is InChI=1S/C21H20ClNO4/c1-26-19-18(15-9-6-10-17(22)12-15)23(20(19)24)13-16(21(25)27-2)11-14-7-4-3-5-8-14/h3-12,18-19H,13H2,1-2H3/b16-11+/t18-,19+/m1/s1.
What are the key properties of methyl (E)-2-[[(2R,3S)-2-(3-chlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate?
methyl (E)-2-[[(2R,3S)-2-(3-chlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate has a molecular weight of 385.85 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[[(2R,3S)-2-(3-chlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate is sourced from PubChem (CID 134148198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).