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

C22H22ClNO4 — CID 134134502

IUPACethyl (E)-2-[[(2R,3S)-2-(4-chlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccccc1)CN1C(=O)[C@@H](OC)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClNO4/c1-3-28-22(26)17(13-15-7-5-4-6-8-15)14-24-19(20(27-2)21(24)25)16-9-11-18(23)12-10-16/h4-13,19-20H,3,14H2,1-2H3/b17-13+/t19-,20+/m1/s1
InChIKeyQPWWOGOTFNYRAZ-KAWYEUNPSA-N
MW399.87 g/mol
LogP3.88
Rot. Bonds7

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

ethyl (E)-2-[[(2R,3S)-2-(4-chlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate (PubChem CID 134134502) has the molecular formula C22H22ClNO4 and a molecular weight of 399.87 g/mol. Its IUPAC name is ethyl (E)-2-[[(2R,3S)-2-(4-chlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[[(2R,3S)-2-(4-chlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate
PubChem CID134134502
Molecular FormulaC22H22ClNO4
Molecular Weight399.87 g/mol
Exact Mass399.12
IUPAC Nameethyl (E)-2-[[(2R,3S)-2-(4-chlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccccc1)CN1C(=O)[C@@H](OC)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClNO4/c1-3-28-22(26)17(13-15-7-5-4-6-8-15)14-24-19(20(27-2)21(24)25)16-9-11-18(23)12-10-16/h4-13,19-20H,3,14H2,1-2H3/b17-13+/t19-,20+/m1/s1
InChIKeyQPWWOGOTFNYRAZ-KAWYEUNPSA-N
XLogP3.88
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.87
LogP ≤ 53.88
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 ethyl (E)-2-[[(2R,3S)-2-(4-chlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate?
The IUPAC name of ethyl (E)-2-[[(2R,3S)-2-(4-chlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate (CID 134134502) is ethyl (E)-2-[[(2R,3S)-2-(4-chlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl (E)-2-[[(2R,3S)-2-(4-chlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate?
The canonical SMILES for ethyl (E)-2-[[(2R,3S)-2-(4-chlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate is CCOC(=O)/C(=C/c1ccccc1)CN1C(=O)[C@@H](OC)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of ethyl (E)-2-[[(2R,3S)-2-(4-chlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate?
The InChIKey is QPWWOGOTFNYRAZ-KAWYEUNPSA-N. The full InChI is InChI=1S/C22H22ClNO4/c1-3-28-22(26)17(13-15-7-5-4-6-8-15)14-24-19(20(27-2)21(24)25)16-9-11-18(23)12-10-16/h4-13,19-20H,3,14H2,1-2H3/b17-13+/t19-,20+/m1/s1.
What are the key properties of ethyl (E)-2-[[(2R,3S)-2-(4-chlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate?
ethyl (E)-2-[[(2R,3S)-2-(4-chlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate has a molecular weight of 399.87 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[[(2R,3S)-2-(4-chlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate is sourced from PubChem (CID 134134502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).