[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate

C21H20ClNO5 — CID 7489258

IUPAC[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1Cl
InChIInChI=1S/C21H20ClNO5/c1-13-3-6-16(7-4-13)23-11-15(10-20(23)25)21(26)28-12-18(24)14-5-8-19(27-2)17(22)9-14/h3-9,15H,10-12H2,1-2H3/t15-/m0/s1
InChIKeyPZRGLBQJJBFDGA-HNNXBMFYSA-N
MW401.85 g/mol
LogP3.44
Rot. Bonds6

About [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate

[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 7489258) has the molecular formula C21H20ClNO5 and a molecular weight of 401.85 g/mol. Its IUPAC name is [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID7489258
Molecular FormulaC21H20ClNO5
Molecular Weight401.85 g/mol
Exact Mass401.10
IUPAC Name[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1Cl
InChIInChI=1S/C21H20ClNO5/c1-13-3-6-16(7-4-13)23-11-15(10-20(23)25)21(26)28-12-18(24)14-5-8-19(27-2)17(22)9-14/h3-9,15H,10-12H2,1-2H3/t15-/m0/s1
InChIKeyPZRGLBQJJBFDGA-HNNXBMFYSA-N
XLogP3.44
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-chlorophenyl)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1040869
[2-(4-methylphenyl)-2-oxoethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 41137052
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871301
[2-(4-methylphenyl)-2-oxoethyl] 1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4043923
[2-oxo-2-(4-phenylphenyl)ethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 5039432
[2-(3-fluorophenyl)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8676520
[2-(4-chlorophenyl)-2-oxoethyl] 1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 23824586
[2-(3-nitrophenyl)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3839056
[2-(3-methoxyphenyl)-2-oxoethyl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 654046
[2-(3-methoxyphenyl)-2-oxoethyl] 1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3592991
[2-(3-methoxyphenyl)-2-oxoethyl] (3R)-1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9498136
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524447

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 7489258) is [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is COc1ccc(C(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is PZRGLBQJJBFDGA-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20ClNO5/c1-13-3-6-16(7-4-13)23-11-15(10-20(23)25)21(26)28-12-18(24)14-5-8-19(27-2)17(22)9-14/h3-9,15H,10-12H2,1-2H3/t15-/m0/s1.
What are the key properties of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 401.85 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 7489258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).