[2-(3-acetylanilino)-2-oxoethyl] (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate

C21H19ClN2O5 — CID 9171557

IUPAC[2-(3-acetylanilino)-2-oxoethyl] (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCC(=O)c1cccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)c1
InChIInChI=1S/C21H19ClN2O5/c1-13(25)14-3-2-4-17(9-14)23-19(26)12-29-21(28)15-10-20(27)24(11-15)18-7-5-16(22)6-8-18/h2-9,15H,10-12H2,1H3,(H,23,26)/t15-/m1/s1
InChIKeyNXRNSVCMGSHGPS-OAHLLOKOSA-N
MW414.85 g/mol
LogP3.08
Rot. Bonds6

About [2-(3-acetylanilino)-2-oxoethyl] (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate

[2-(3-acetylanilino)-2-oxoethyl] (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 9171557) has the molecular formula C21H19ClN2O5 and a molecular weight of 414.85 g/mol. Its IUPAC name is [2-(3-acetylanilino)-2-oxoethyl] (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(3-acetylanilino)-2-oxoethyl] (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID9171557
Molecular FormulaC21H19ClN2O5
Molecular Weight414.85 g/mol
Exact Mass414.10
IUPAC Name[2-(3-acetylanilino)-2-oxoethyl] (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCC(=O)c1cccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)c1
InChIInChI=1S/C21H19ClN2O5/c1-13(25)14-3-2-4-17(9-14)23-19(26)12-29-21(28)15-10-20(27)24(11-15)18-7-5-16(22)6-8-18/h2-9,15H,10-12H2,1H3,(H,23,26)/t15-/m1/s1
InChIKeyNXRNSVCMGSHGPS-OAHLLOKOSA-N
XLogP3.08
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(3-acetylanilino)-2-oxoethyl] (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate with MolForge

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Related Compounds

[2-(3-chloroanilino)-2-oxoethyl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3153836
[2-(4-chloroanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4803318
[2-(4-methylanilino)-2-oxoethyl] (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 1411514
[2-(3-acetylanilino)-2-oxoethyl] (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9171068
[2-(3,5-dichloroanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 126131197
[2-(4-chloroanilino)-2-oxoethyl] (3R)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 124579689
[2-(2,4-dichloroanilino)-2-oxoethyl] (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 124548795
[2-(3,4-dichloroanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 126132905
[2-(3-chloroanilino)-2-oxoethyl] (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1410926
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1411401
[2-(2,6-dichloroanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4803092
[2-(4-bromoanilino)-2-oxoethyl] (3R)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 126149746

Frequently Asked Questions

What is the IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate (CID 9171557) is [2-(3-acetylanilino)-2-oxoethyl] (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(3-acetylanilino)-2-oxoethyl] (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(3-acetylanilino)-2-oxoethyl] (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate is CC(=O)c1cccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)c1.
What is the InChIKey of [2-(3-acetylanilino)-2-oxoethyl] (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is NXRNSVCMGSHGPS-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H19ClN2O5/c1-13(25)14-3-2-4-17(9-14)23-19(26)12-29-21(28)15-10-20(27)24(11-15)18-7-5-16(22)6-8-18/h2-9,15H,10-12H2,1H3,(H,23,26)/t15-/m1/s1.
What are the key properties of [2-(3-acetylanilino)-2-oxoethyl] (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(3-acetylanilino)-2-oxoethyl] (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 414.85 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetylanilino)-2-oxoethyl] (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 9171557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).