3-(4-amino-2-oxopyrrolidin-1-yl)-4-methoxycarbonylbenzoic acid

C13H14N2O5 — CID 168699449

IUPAC3-(4-amino-2-oxopyrrolidin-1-yl)-4-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1ccc(C(=O)O)cc1N1CC(N)CC1=O
InChIInChI=1S/C13H14N2O5/c1-20-13(19)9-3-2-7(12(17)18)4-10(9)15-6-8(14)5-11(15)16/h2-4,8H,5-6,14H2,1H3,(H,17,18)
InChIKeySEAJFOXDDIPVDY-UHFFFAOYSA-N
MW278.26 g/mol
LogP0.24
Rot. Bonds3

About 3-(4-amino-2-oxopyrrolidin-1-yl)-4-methoxycarbonylbenzoic acid

3-(4-amino-2-oxopyrrolidin-1-yl)-4-methoxycarbonylbenzoic acid (PubChem CID 168699449) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is 3-(4-amino-2-oxopyrrolidin-1-yl)-4-methoxycarbonylbenzoic acid.

Molecular Properties

Compound Name3-(4-amino-2-oxopyrrolidin-1-yl)-4-methoxycarbonylbenzoic acid
PubChem CID168699449
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name3-(4-amino-2-oxopyrrolidin-1-yl)-4-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1ccc(C(=O)O)cc1N1CC(N)CC1=O
InChIInChI=1S/C13H14N2O5/c1-20-13(19)9-3-2-7(12(17)18)4-10(9)15-6-8(14)5-11(15)16/h2-4,8H,5-6,14H2,1H3,(H,17,18)
InChIKeySEAJFOXDDIPVDY-UHFFFAOYSA-N
XLogP0.24
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(4-amino-2-oxopyrrolidin-1-yl)-4,5-difluorobenzoate
CID 168699418
methyl 2-(4-amino-2-oxopyrrolidin-1-yl)-5-bromo-4-fluorobenzoate
CID 168699417
methyl 4-(4-amino-2-oxopyrrolidin-1-yl)-3-cyanobenzoate
CID 168699432
2-(4-hydroxy-2-oxopyrrolidin-1-yl)terephthalic acid
CID 168703296
methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-chlorobenzoate
CID 168659485
methyl 4-fluoro-2-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate
CID 168702189
methyl 3-(4-amino-2-oxopyrrolidin-1-yl)-5-methylthiophene-2-carboxylate
CID 168699910
2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)terephthalic acid
CID 168718651
methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-nitrobenzoate
CID 168659494
methyl 4-chloro-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate
CID 168717278
methyl 4-bromo-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate
CID 168717276
(3S)-1-(2-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 735284

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-oxopyrrolidin-1-yl)-4-methoxycarbonylbenzoic acid?
The IUPAC name of 3-(4-amino-2-oxopyrrolidin-1-yl)-4-methoxycarbonylbenzoic acid (CID 168699449) is 3-(4-amino-2-oxopyrrolidin-1-yl)-4-methoxycarbonylbenzoic acid.
What is the SMILES notation for 3-(4-amino-2-oxopyrrolidin-1-yl)-4-methoxycarbonylbenzoic acid?
The canonical SMILES for 3-(4-amino-2-oxopyrrolidin-1-yl)-4-methoxycarbonylbenzoic acid is COC(=O)c1ccc(C(=O)O)cc1N1CC(N)CC1=O.
What is the InChIKey of 3-(4-amino-2-oxopyrrolidin-1-yl)-4-methoxycarbonylbenzoic acid?
The InChIKey is SEAJFOXDDIPVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-20-13(19)9-3-2-7(12(17)18)4-10(9)15-6-8(14)5-11(15)16/h2-4,8H,5-6,14H2,1H3,(H,17,18).
What are the key properties of 3-(4-amino-2-oxopyrrolidin-1-yl)-4-methoxycarbonylbenzoic acid?
3-(4-amino-2-oxopyrrolidin-1-yl)-4-methoxycarbonylbenzoic acid has a molecular weight of 278.26 g/mol, XLogP of 0.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-oxopyrrolidin-1-yl)-4-methoxycarbonylbenzoic acid is sourced from PubChem (CID 168699449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).