[2-(4-nitrophenyl)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

C20H18N2O7 — CID 3805812

IUPAC[2-(4-nitrophenyl)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1cccc(N2CC(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)CC2=O)c1
InChIInChI=1S/C20H18N2O7/c1-28-17-4-2-3-16(10-17)21-11-14(9-19(21)24)20(25)29-12-18(23)13-5-7-15(8-6-13)22(26)27/h2-8,10,14H,9,11-12H2,1H3
InChIKeyXXPUHLJKVVWTMN-UHFFFAOYSA-N
MW398.37 g/mol
LogP2.38
Rot. Bonds7

About [2-(4-nitrophenyl)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

[2-(4-nitrophenyl)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 3805812) has the molecular formula C20H18N2O7 and a molecular weight of 398.37 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-nitrophenyl)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID3805812
Molecular FormulaC20H18N2O7
Molecular Weight398.37 g/mol
Exact Mass398.11
IUPAC Name[2-(4-nitrophenyl)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1cccc(N2CC(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)CC2=O)c1
InChIInChI=1S/C20H18N2O7/c1-28-17-4-2-3-16(10-17)21-11-14(9-19(21)24)20(25)29-12-18(23)13-5-7-15(8-6-13)22(26)27/h2-8,10,14H,9,11-12H2,1H3
InChIKeyXXPUHLJKVVWTMN-UHFFFAOYSA-N
XLogP2.38
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-methoxyphenyl)-2-oxoethyl] (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004004
[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-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 40875686
[2-(3-methoxyphenyl)-2-oxoethyl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 654046
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55557320
[2-(4-nitrophenyl)-2-oxoethyl] (3S)-1-[4-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 987352
[2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 40877909
[2-(3-nitrophenyl)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3839056
[2-(4-nitrophenyl)-2-oxoethyl] (3S)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004059
[2-(3-methoxyphenyl)-2-oxoethyl] 1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3592991
[2-(3-methoxyphenyl)-2-oxoethyl] (3R)-1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9498136

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 3805812) is [2-(4-nitrophenyl)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-nitrophenyl)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-nitrophenyl)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is COc1cccc(N2CC(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)CC2=O)c1.
What is the InChIKey of [2-(4-nitrophenyl)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is XXPUHLJKVVWTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O7/c1-28-17-4-2-3-16(10-17)21-11-14(9-19(21)24)20(25)29-12-18(23)13-5-7-15(8-6-13)22(26)27/h2-8,10,14H,9,11-12H2,1H3.
What are the key properties of [2-(4-nitrophenyl)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(4-nitrophenyl)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 398.37 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitrophenyl)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 3805812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).