(2-acetylphenyl) (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate

C21H21NO4 — CID 9057308

IUPAC(2-acetylphenyl) (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCC(=O)c1ccccc1OC(=O)[C@H]1CC(=O)N(c2cc(C)cc(C)c2)C1
InChIInChI=1S/C21H21NO4/c1-13-8-14(2)10-17(9-13)22-12-16(11-20(22)24)21(25)26-19-7-5-4-6-18(19)15(3)23/h4-10,16H,11-12H2,1-3H3/t16-/m0/s1
InChIKeyCBIYSIQNHSXFNF-INIZCTEOSA-N
MW351.40 g/mol
LogP3.46
Rot. Bonds4

About (2-acetylphenyl) (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate

(2-acetylphenyl) (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 9057308) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is (2-acetylphenyl) (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(2-acetylphenyl) (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID9057308
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name(2-acetylphenyl) (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCC(=O)c1ccccc1OC(=O)[C@H]1CC(=O)N(c2cc(C)cc(C)c2)C1
InChIInChI=1S/C21H21NO4/c1-13-8-14(2)10-17(9-13)22-12-16(11-20(22)24)21(25)26-19-7-5-4-6-18(19)15(3)23/h4-10,16H,11-12H2,1-3H3/t16-/m0/s1
InChIKeyCBIYSIQNHSXFNF-INIZCTEOSA-N
XLogP3.46
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-acetylphenyl) (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-acetylphenyl) (3R)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056895
(2-acetylphenyl) (3R)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057617
(2-acetylphenyl) (3R)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057479
(2-acetylphenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057365
(4-bromophenyl) (3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057289
(2-methoxyphenyl) (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057233
(2,5-dimethylphenyl) (3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057232
ethyl (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075693
(3,5-dimethylphenyl) (3R)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056985
[2-(2-methoxyanilino)-2-oxoethyl] (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7263899
(2-chlorophenyl) (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057050
1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 50874050

Frequently Asked Questions

What is the IUPAC name of (2-acetylphenyl) (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (2-acetylphenyl) (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 9057308) is (2-acetylphenyl) (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (2-acetylphenyl) (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (2-acetylphenyl) (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate is CC(=O)c1ccccc1OC(=O)[C@H]1CC(=O)N(c2cc(C)cc(C)c2)C1.
What is the InChIKey of (2-acetylphenyl) (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is CBIYSIQNHSXFNF-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21NO4/c1-13-8-14(2)10-17(9-13)22-12-16(11-20(22)24)21(25)26-19-7-5-4-6-18(19)15(3)23/h4-10,16H,11-12H2,1-3H3/t16-/m0/s1.
What are the key properties of (2-acetylphenyl) (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
(2-acetylphenyl) (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 351.40 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetylphenyl) (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 9057308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).