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

C21H20ClNO4 — CID 41137052

IUPAC[2-(4-methylphenyl)-2-oxoethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(C(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C2)cc1
InChIInChI=1S/C21H20ClNO4/c1-13-3-6-15(7-4-13)19(24)12-27-21(26)16-9-20(25)23(11-16)17-8-5-14(2)18(22)10-17/h3-8,10,16H,9,11-12H2,1-2H3/t16-/m0/s1
InChIKeyYEHQQVJZNMLRSB-INIZCTEOSA-N
MW385.85 g/mol
LogP3.74
Rot. Bonds5

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

[2-(4-methylphenyl)-2-oxoethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 41137052) has the molecular formula C21H20ClNO4 and a molecular weight of 385.85 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-oxoethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-2-oxoethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID41137052
Molecular FormulaC21H20ClNO4
Molecular Weight385.85 g/mol
Exact Mass385.11
IUPAC Name[2-(4-methylphenyl)-2-oxoethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(C(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C2)cc1
InChIInChI=1S/C21H20ClNO4/c1-13-3-6-15(7-4-13)19(24)12-27-21(26)16-9-20(25)23(11-16)17-8-5-14(2)18(22)10-17/h3-8,10,16H,9,11-12H2,1-2H3/t16-/m0/s1
InChIKeyYEHQQVJZNMLRSB-INIZCTEOSA-N
XLogP3.74
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-chlorophenyl)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1040869
[2-(4-chlorophenyl)-2-oxoethyl] 1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 23824586
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7489258
[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-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9067802
[2-(4-nitrophenyl)-2-oxoethyl] (3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004040
[2-(2-chloroanilino)-2-oxoethyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1411254
[2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7302134
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524447
[2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004280
[2-(2,4-dichloroanilino)-2-oxoethyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124580328

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 41137052) is [2-(4-methylphenyl)-2-oxoethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-methylphenyl)-2-oxoethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-methylphenyl)-2-oxoethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is Cc1ccc(C(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C2)cc1.
What is the InChIKey of [2-(4-methylphenyl)-2-oxoethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is YEHQQVJZNMLRSB-INIZCTEOSA-N. The full InChI is InChI=1S/C21H20ClNO4/c1-13-3-6-15(7-4-13)19(24)12-27-21(26)16-9-20(25)23(11-16)17-8-5-14(2)18(22)10-17/h3-8,10,16H,9,11-12H2,1-2H3/t16-/m0/s1.
What are the key properties of [2-(4-methylphenyl)-2-oxoethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(4-methylphenyl)-2-oxoethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 385.85 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-2-oxoethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 41137052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).