[2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate

C26H20N2O8 — CID 40875686

IUPAC[2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate
SMILESO=C(COC(=O)[C@H]1CC(=O)N(c2ccccc2)C1)c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C26H20N2O8/c29-23(16-35-25(31)19-14-24(30)27(15-19)20-4-2-1-3-5-20)17-8-12-22(13-9-17)36-26(32)18-6-10-21(11-7-18)28(33)34/h1-13,19H,14-16H2/t19-/m0/s1
InChIKeyGZWCOAIBKJLLMH-IBGZPJMESA-N
MW488.45 g/mol
LogP3.59
Rot. Bonds8

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

[2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate (PubChem CID 40875686) has the molecular formula C26H20N2O8 and a molecular weight of 488.45 g/mol. Its IUPAC name is [2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate
PubChem CID40875686
Molecular FormulaC26H20N2O8
Molecular Weight488.45 g/mol
Exact Mass488.12
IUPAC Name[2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate
SMILESO=C(COC(=O)[C@H]1CC(=O)N(c2ccccc2)C1)c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C26H20N2O8/c29-23(16-35-25(31)19-14-24(30)27(15-19)20-4-2-1-3-5-20)17-8-12-22(13-9-17)36-26(32)18-6-10-21(11-7-18)28(33)34/h1-13,19H,14-16H2/t19-/m0/s1
InChIKeyGZWCOAIBKJLLMH-IBGZPJMESA-N
XLogP3.59
TPSA133.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.45
LogP ≤ 53.59
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'}

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Related Compounds

[2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 40877909
[2-[4-(4-bromobenzoyl)oxyphenyl]-2-oxoethyl] 5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 3840227
[2-(4-nitrophenyl)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3805812
[2-(4-nitrophenyl)-2-oxoethyl] (3S)-1-[4-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 987352
[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] (3S)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate
CID 98280667
[2-(3-methoxyphenyl)-2-oxoethyl] (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004004
[2-[4-(4-bromobenzoyl)oxyphenyl]-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3611879
[2-(4-nitrophenyl)-2-oxoethyl] (3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004040
[2-(4-chlorophenyl)-2-oxoethyl] (3R)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004262
[2-(4-benzoyloxyphenyl)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 9498360
[2-[4-(furan-2-carbonyloxy)phenyl]-2-oxoethyl] (3S)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate
CID 40877942
[2-oxo-2-(4-phenylphenyl)ethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 5039432

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate?
The IUPAC name of [2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate (CID 40875686) is [2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate.
What is the SMILES notation for [2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate?
The canonical SMILES for [2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate is O=C(COC(=O)[C@H]1CC(=O)N(c2ccccc2)C1)c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate?
The InChIKey is GZWCOAIBKJLLMH-IBGZPJMESA-N. The full InChI is InChI=1S/C26H20N2O8/c29-23(16-35-25(31)19-14-24(30)27(15-19)20-4-2-1-3-5-20)17-8-12-22(13-9-17)36-26(32)18-6-10-21(11-7-18)28(33)34/h1-13,19H,14-16H2/t19-/m0/s1.
What are the key properties of [2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate?
[2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate has a molecular weight of 488.45 g/mol, XLogP of 3.59, 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)-5-oxo-1-phenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 40875686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).