2-(4-amino-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid

C12H12N2O5 — CID 168700387

IUPAC2-(4-amino-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
SMILESNC1CC(=O)N(c2c(C(=O)O)cccc2C(=O)O)C1
InChIInChI=1S/C12H12N2O5/c13-6-4-9(15)14(5-6)10-7(11(16)17)2-1-3-8(10)12(18)19/h1-3,6H,4-5,13H2,(H,16,17)(H,18,19)
InChIKeyDKPFYABYAIKQSN-UHFFFAOYSA-N
MW264.24 g/mol
LogP0.15
Rot. Bonds3

About 2-(4-amino-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid

2-(4-amino-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid (PubChem CID 168700387) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is 2-(4-amino-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-(4-amino-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
PubChem CID168700387
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Name2-(4-amino-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
SMILESNC1CC(=O)N(c2c(C(=O)O)cccc2C(=O)O)C1
InChIInChI=1S/C12H12N2O5/c13-6-4-9(15)14(5-6)10-7(11(16)17)2-1-3-8(10)12(18)19/h1-3,6H,4-5,13H2,(H,16,17)(H,18,19)
InChIKeyDKPFYABYAIKQSN-UHFFFAOYSA-N
XLogP0.15
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-amino-2-oxopyrrolidin-1-yl)-3-methoxybenzoic acid
CID 168699622
3-hydroxy-2-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoic acid
CID 168703238
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid
CID 168667919
3-hydroxy-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid
CID 168709745
3-chloro-2-(4-chloro-2-oxopyrrolidin-1-yl)benzoic acid
CID 168688895
3-bromo-2-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoic acid
CID 168703162
1-(2-carboxy-6-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691543
2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-iodobenzoic acid
CID 168697535
4-(4-amino-2-oxopyrrolidin-1-yl)-2-chlorobenzoic acid
CID 168700589
3-fluoro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168682246
5-(4-amino-2-oxopyrrolidin-1-yl)-2,4-difluorobenzoic acid
CID 168700498
3-chloro-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168685566

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 2-(4-amino-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid (CID 168700387) is 2-(4-amino-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-(4-amino-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 2-(4-amino-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid is NC1CC(=O)N(c2c(C(=O)O)cccc2C(=O)O)C1.
What is the InChIKey of 2-(4-amino-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid?
The InChIKey is DKPFYABYAIKQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5/c13-6-4-9(15)14(5-6)10-7(11(16)17)2-1-3-8(10)12(18)19/h1-3,6H,4-5,13H2,(H,16,17)(H,18,19).
What are the key properties of 2-(4-amino-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid?
2-(4-amino-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid has a molecular weight of 264.24 g/mol, XLogP of 0.15, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 168700387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).