1-O-benzyl 2-O-(4-nitrophenyl) 5-oxopyrrolidine-1,2-dicarboxylate

C19H16N2O7 — CID 12850937

IUPAC1-O-benzyl 2-O-(4-nitrophenyl) 5-oxopyrrolidine-1,2-dicarboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)C1CCC(=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C19H16N2O7/c22-17-11-10-16(18(23)28-15-8-6-14(7-9-15)21(25)26)20(17)19(24)27-12-13-4-2-1-3-5-13/h1-9,16H,10-12H2
InChIKeyZRQOXQJWPSHSDJ-UHFFFAOYSA-N
MW384.34 g/mol
LogP2.83
Rot. Bonds5

About 1-O-benzyl 2-O-(4-nitrophenyl) 5-oxopyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-(4-nitrophenyl) 5-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 12850937) has the molecular formula C19H16N2O7 and a molecular weight of 384.34 g/mol. Its IUPAC name is 1-O-benzyl 2-O-(4-nitrophenyl) 5-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-(4-nitrophenyl) 5-oxopyrrolidine-1,2-dicarboxylate
PubChem CID12850937
Molecular FormulaC19H16N2O7
Molecular Weight384.34 g/mol
Exact Mass384.10
IUPAC Name1-O-benzyl 2-O-(4-nitrophenyl) 5-oxopyrrolidine-1,2-dicarboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)C1CCC(=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C19H16N2O7/c22-17-11-10-16(18(23)28-15-8-6-14(7-9-15)21(25)26)20(17)19(24)27-12-13-4-2-1-3-5-13/h1-9,16H,10-12H2
InChIKeyZRQOXQJWPSHSDJ-UHFFFAOYSA-N
XLogP2.83
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 52.83
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-O-benzyl 2-O-methyl 5-oxopyrrolidine-1,2-dicarboxylate
CID 11196673
(2R)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 688429
dibenzyl (2S)-6-oxopiperidine-1,2-dicarboxylate
CID 10642717
1-O-benzyl 2-O-(2,5-dihydroxypyrrol-1-yl) (2S)-5-oxopyrrolidine-1,2-dicarboxylate
CID 54546875
(5R)-2-oxo-5-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid
CID 156766666
benzyl 4-[(4-nitrophenoxy)carbonylamino]piperidine-1-carboxylate
CID 139373838
dicyclohexylazanium;(2S)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylate
CID 121230078
benzyl (5R)-2-oxo-5-(phenylcarbamoyl)pyrrolidine-1-carboxylate
CID 684653
dibenzyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;(2S)-5-oxopyrrolidine-2-carboxylic acid;iodide
CID 160811787
dibenzyl (1S,4R,5R)-5-(4-nitrophenoxy)-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 102254937
benzyl 2-[(4-nitrophenoxy)-phenylcarbamoyl]pyrrolidine-1-carboxylate
CID 91552658
4-oxo-1-phenylmethoxycarbonylazetidine-2-carboxylic acid
CID 71382493

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-(4-nitrophenyl) 5-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-(4-nitrophenyl) 5-oxopyrrolidine-1,2-dicarboxylate (CID 12850937) is 1-O-benzyl 2-O-(4-nitrophenyl) 5-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-(4-nitrophenyl) 5-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-(4-nitrophenyl) 5-oxopyrrolidine-1,2-dicarboxylate is O=C(Oc1ccc([N+](=O)[O-])cc1)C1CCC(=O)N1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-(4-nitrophenyl) 5-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is ZRQOXQJWPSHSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O7/c22-17-11-10-16(18(23)28-15-8-6-14(7-9-15)21(25)26)20(17)19(24)27-12-13-4-2-1-3-5-13/h1-9,16H,10-12H2.
What are the key properties of 1-O-benzyl 2-O-(4-nitrophenyl) 5-oxopyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-(4-nitrophenyl) 5-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 384.34 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-(4-nitrophenyl) 5-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 12850937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).