[2-(3-nitrophenyl)-2-oxoethyl] (2R)-5-oxopyrrolidine-2-carboxylate

C13H12N2O6 — CID 124630921

IUPAC[2-(3-nitrophenyl)-2-oxoethyl] (2R)-5-oxopyrrolidine-2-carboxylate
SMILESO=C1CC[C@H](C(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)N1
InChIInChI=1S/C13H12N2O6/c16-11(8-2-1-3-9(6-8)15(19)20)7-21-13(18)10-4-5-12(17)14-10/h1-3,6,10H,4-5,7H2,(H,14,17)/t10-/m1/s1
InChIKeyWOXLNKXADLGXIX-SNVBAGLBSA-N
MW292.25 g/mol
LogP0.60
Rot. Bonds5

About [2-(3-nitrophenyl)-2-oxoethyl] (2R)-5-oxopyrrolidine-2-carboxylate

[2-(3-nitrophenyl)-2-oxoethyl] (2R)-5-oxopyrrolidine-2-carboxylate (PubChem CID 124630921) has the molecular formula C13H12N2O6 and a molecular weight of 292.25 g/mol. Its IUPAC name is [2-(3-nitrophenyl)-2-oxoethyl] (2R)-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(3-nitrophenyl)-2-oxoethyl] (2R)-5-oxopyrrolidine-2-carboxylate
PubChem CID124630921
Molecular FormulaC13H12N2O6
Molecular Weight292.25 g/mol
Exact Mass292.07
IUPAC Name[2-(3-nitrophenyl)-2-oxoethyl] (2R)-5-oxopyrrolidine-2-carboxylate
SMILESO=C1CC[C@H](C(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)N1
InChIInChI=1S/C13H12N2O6/c16-11(8-2-1-3-9(6-8)15(19)20)7-21-13(18)10-4-5-12(17)14-10/h1-3,6,10H,4-5,7H2,(H,14,17)/t10-/m1/s1
InChIKeyWOXLNKXADLGXIX-SNVBAGLBSA-N
XLogP0.60
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-nitrophenyl)-2-oxoethyl] cyclopropanecarboxylate
CID 23742110
[2-(3-nitrophenyl)-2-oxoethyl] 3,5-dinitrobenzoate
CID 21177389
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-nitrobenzoate
CID 7768657
[2-(3-nitrophenyl)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3839056
[2-(3-nitrophenyl)-2-oxoethyl] 3-chlorobenzoate
CID 2899159
[2-(3-nitrophenyl)-2-oxoethyl] (3R)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004100
[2-(3-nitrophenyl)-2-oxoethyl] 4-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]cyclohexane-1-carboxylate
CID 124717520
(2,4,6-trinitrophenyl) 5-oxopyrrolidine-2-carboxylate
CID 71440448
[2-(3-nitrophenyl)-2-oxoethyl] 4-(4-nitrophenoxy)benzoate
CID 23764641
[2-(3-nitrophenyl)-2-oxoethyl] 3-formamidobenzoate
CID 168652711
[2-(3-nitrophenyl)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate
CID 126009260
[2-(3-nitrophenyl)-2-oxoethyl] 3-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 124717782

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] (2R)-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] (2R)-5-oxopyrrolidine-2-carboxylate (CID 124630921) is [2-(3-nitrophenyl)-2-oxoethyl] (2R)-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(3-nitrophenyl)-2-oxoethyl] (2R)-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for [2-(3-nitrophenyl)-2-oxoethyl] (2R)-5-oxopyrrolidine-2-carboxylate is O=C1CC[C@H](C(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)N1.
What is the InChIKey of [2-(3-nitrophenyl)-2-oxoethyl] (2R)-5-oxopyrrolidine-2-carboxylate?
The InChIKey is WOXLNKXADLGXIX-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H12N2O6/c16-11(8-2-1-3-9(6-8)15(19)20)7-21-13(18)10-4-5-12(17)14-10/h1-3,6,10H,4-5,7H2,(H,14,17)/t10-/m1/s1.
What are the key properties of [2-(3-nitrophenyl)-2-oxoethyl] (2R)-5-oxopyrrolidine-2-carboxylate?
[2-(3-nitrophenyl)-2-oxoethyl] (2R)-5-oxopyrrolidine-2-carboxylate has a molecular weight of 292.25 g/mol, XLogP of 0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitrophenyl)-2-oxoethyl] (2R)-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 124630921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).