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

C27H22N2O8 — CID 40877909

IUPAC[2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(OC(=O)c4ccc([N+](=O)[O-])cc4)cc3)CC2=O)cc1
InChIInChI=1S/C27H22N2O8/c1-17-2-8-21(9-3-17)28-15-20(14-25(28)31)26(32)36-16-24(30)18-6-12-23(13-7-18)37-27(33)19-4-10-22(11-5-19)29(34)35/h2-13,20H,14-16H2,1H3/t20-/m0/s1
InChIKeyMISPDISYTQFPBV-FQEVSTJZSA-N
MW502.48 g/mol
LogP3.90
Rot. Bonds8

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

[2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 40877909) has the molecular formula C27H22N2O8 and a molecular weight of 502.48 g/mol. Its IUPAC name is [2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID40877909
Molecular FormulaC27H22N2O8
Molecular Weight502.48 g/mol
Exact Mass502.14
IUPAC Name[2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(OC(=O)c4ccc([N+](=O)[O-])cc4)cc3)CC2=O)cc1
InChIInChI=1S/C27H22N2O8/c1-17-2-8-21(9-3-17)28-15-20(14-25(28)31)26(32)36-16-24(30)18-6-12-23(13-7-18)37-27(33)19-4-10-22(11-5-19)29(34)35/h2-13,20H,14-16H2,1H3/t20-/m0/s1
InChIKeyMISPDISYTQFPBV-FQEVSTJZSA-N
XLogP3.90
TPSA133.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.48
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] (3S)-1-(4-methylphenyl)-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-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 40875686
[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] (3S)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate
CID 98280667
[2-[4-(4-bromobenzoyl)oxyphenyl]-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3611879
[2-(4-methylphenyl)-2-oxoethyl] 1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4043923
[2-(4-nitrophenyl)-2-oxoethyl] (3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004040
[2-(3-nitrophenyl)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3839056
[2-(4-nitrophenyl)-2-oxoethyl] (3S)-1-[4-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 987352
(4-nitrophenyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2872535
[2-(4-chlorophenyl)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1040869
[2-(4-nitrophenyl)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3805812
[2-(4-nitrophenyl)-2-oxoethyl] (3S)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004059
[2-(4-nitrophenyl)-2-oxoethyl] 1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate
CID 3843907

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 40877909) is [2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is Cc1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(OC(=O)c4ccc([N+](=O)[O-])cc4)cc3)CC2=O)cc1.
What is the InChIKey of [2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is MISPDISYTQFPBV-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H22N2O8/c1-17-2-8-21(9-3-17)28-15-20(14-25(28)31)26(32)36-16-24(30)18-6-12-23(13-7-18)37-27(33)19-4-10-22(11-5-19)29(34)35/h2-13,20H,14-16H2,1H3/t20-/m0/s1.
What are the key properties of [2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 502.48 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 40877909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).