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

C21H19Cl2NO4 — CID 134136609

IUPACmethyl (E)-2-[[(2R,3S)-2-(2,4-dichlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1)CN1C(=O)[C@@H](OC)[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H19Cl2NO4/c1-27-19-18(16-9-8-15(22)11-17(16)23)24(20(19)25)12-14(21(26)28-2)10-13-6-4-3-5-7-13/h3-11,18-19H,12H2,1-2H3/b14-10+/t18-,19+/m1/s1
InChIKeyCABVVHMYOBIKIK-SITXOQRHSA-N
MW420.29 g/mol
LogP4.15
Rot. Bonds6

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

methyl (E)-2-[[(2R,3S)-2-(2,4-dichlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate (PubChem CID 134136609) has the molecular formula C21H19Cl2NO4 and a molecular weight of 420.29 g/mol. Its IUPAC name is methyl (E)-2-[[(2R,3S)-2-(2,4-dichlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[[(2R,3S)-2-(2,4-dichlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate
PubChem CID134136609
Molecular FormulaC21H19Cl2NO4
Molecular Weight420.29 g/mol
Exact Mass419.07
IUPAC Namemethyl (E)-2-[[(2R,3S)-2-(2,4-dichlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1)CN1C(=O)[C@@H](OC)[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H19Cl2NO4/c1-27-19-18(16-9-8-15(22)11-17(16)23)24(20(19)25)12-14(21(26)28-2)10-13-6-4-3-5-7-13/h3-11,18-19H,12H2,1-2H3/b14-10+/t18-,19+/m1/s1
InChIKeyCABVVHMYOBIKIK-SITXOQRHSA-N
XLogP4.15
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.29
LogP ≤ 54.15
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-(2,4-dichlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate?
The IUPAC name of methyl (E)-2-[[(2R,3S)-2-(2,4-dichlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate (CID 134136609) is methyl (E)-2-[[(2R,3S)-2-(2,4-dichlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[[(2R,3S)-2-(2,4-dichlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate?
The canonical SMILES for methyl (E)-2-[[(2R,3S)-2-(2,4-dichlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate is COC(=O)/C(=C/c1ccccc1)CN1C(=O)[C@@H](OC)[C@H]1c1ccc(Cl)cc1Cl.
What is the InChIKey of methyl (E)-2-[[(2R,3S)-2-(2,4-dichlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate?
The InChIKey is CABVVHMYOBIKIK-SITXOQRHSA-N. The full InChI is InChI=1S/C21H19Cl2NO4/c1-27-19-18(16-9-8-15(22)11-17(16)23)24(20(19)25)12-14(21(26)28-2)10-13-6-4-3-5-7-13/h3-11,18-19H,12H2,1-2H3/b14-10+/t18-,19+/m1/s1.
What are the key properties of methyl (E)-2-[[(2R,3S)-2-(2,4-dichlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate?
methyl (E)-2-[[(2R,3S)-2-(2,4-dichlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate has a molecular weight of 420.29 g/mol, XLogP of 4.15, 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-(2,4-dichlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate is sourced from PubChem (CID 134136609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).