1-(3-carboxyphenyl)-2-oxopyrrolidine-3-carboxylic acid

C12H11NO5 — CID 82367415

IUPAC1-(3-carboxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)c1cccc(N2CCC(C(=O)O)C2=O)c1
InChIInChI=1S/C12H11NO5/c14-10-9(12(17)18)4-5-13(10)8-3-1-2-7(6-8)11(15)16/h1-3,6,9H,4-5H2,(H,15,16)(H,17,18)
InChIKeyBQWDKGPAQDZJKD-UHFFFAOYSA-N
MW249.22 g/mol
LogP0.82
Rot. Bonds3

About 1-(3-carboxyphenyl)-2-oxopyrrolidine-3-carboxylic acid

1-(3-carboxyphenyl)-2-oxopyrrolidine-3-carboxylic acid (PubChem CID 82367415) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is 1-(3-carboxyphenyl)-2-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-carboxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
PubChem CID82367415
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Name1-(3-carboxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)c1cccc(N2CCC(C(=O)O)C2=O)c1
InChIInChI=1S/C12H11NO5/c14-10-9(12(17)18)4-5-13(10)8-3-1-2-7(6-8)11(15)16/h1-3,6,9H,4-5H2,(H,15,16)(H,17,18)
InChIKeyBQWDKGPAQDZJKD-UHFFFAOYSA-N
XLogP0.82
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(3-chlorophenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 4122939
1-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 66831918
1-naphthalen-2-yl-2-oxopyrrolidine-3-carboxylic acid
CID 42853495
(3R)-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 40649107
3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoic acid
CID 11888717
(3R)-2-oxo-1-(4-phenoxyphenyl)pyrrolidine-3-carboxylic acid
CID 42257007
1-(4-methoxy-3-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 54964622
3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid
CID 54918750
(3S)-N-tert-butyl-1-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxamide
CID 92991023
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoic acid
CID 2831238
3-(2-oxo-6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)benzoic acid
CID 84795873
3-(2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid
CID 84795285

Frequently Asked Questions

What is the IUPAC name of 1-(3-carboxyphenyl)-2-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-carboxyphenyl)-2-oxopyrrolidine-3-carboxylic acid (CID 82367415) is 1-(3-carboxyphenyl)-2-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-carboxyphenyl)-2-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-carboxyphenyl)-2-oxopyrrolidine-3-carboxylic acid is O=C(O)c1cccc(N2CCC(C(=O)O)C2=O)c1.
What is the InChIKey of 1-(3-carboxyphenyl)-2-oxopyrrolidine-3-carboxylic acid?
The InChIKey is BQWDKGPAQDZJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5/c14-10-9(12(17)18)4-5-13(10)8-3-1-2-7(6-8)11(15)16/h1-3,6,9H,4-5H2,(H,15,16)(H,17,18).
What are the key properties of 1-(3-carboxyphenyl)-2-oxopyrrolidine-3-carboxylic acid?
1-(3-carboxyphenyl)-2-oxopyrrolidine-3-carboxylic acid has a molecular weight of 249.22 g/mol, XLogP of 0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carboxyphenyl)-2-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 82367415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).