4-[(5-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid

C12H13N3O4 — CID 106191950

IUPAC4-[(5-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid
SMILESO=C1CC(NC(=O)Nc2ccc(C(=O)O)cc2)CN1
InChIInChI=1S/C12H13N3O4/c16-10-5-9(6-13-10)15-12(19)14-8-3-1-7(2-4-8)11(17)18/h1-4,9H,5-6H2,(H,13,16)(H,17,18)(H2,14,15,19)
InChIKeyHHVBODVKXQERFY-UHFFFAOYSA-N
MW263.25 g/mol
LogP0.39
Rot. Bonds3

About 4-[(5-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid

4-[(5-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid (PubChem CID 106191950) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 4-[(5-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-[(5-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid
PubChem CID106191950
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name4-[(5-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid
SMILESO=C1CC(NC(=O)Nc2ccc(C(=O)O)cc2)CN1
InChIInChI=1S/C12H13N3O4/c16-10-5-9(6-13-10)15-12(19)14-8-3-1-7(2-4-8)11(17)18/h1-4,9H,5-6H2,(H,13,16)(H,17,18)(H2,14,15,19)
InChIKeyHHVBODVKXQERFY-UHFFFAOYSA-N
XLogP0.39
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methoxyphenyl)-3-(5-oxopyrrolidin-3-yl)urea
CID 75523060
2-chloro-5-[(5-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 106191652
4-[(5-oxopyrrolidine-3-carbonyl)amino]benzoic acid
CID 82889171
4-(cyclooctylcarbamoylamino)benzoic acid
CID 61181422
3-[(5-oxopyrrolidin-3-yl)carbamoyl]benzoic acid
CID 114156972
1-(5-oxopyrrolidin-3-yl)-3-[2-(trifluoromethyl)phenyl]urea
CID 56765684
1-amino-3-(5-oxopyrrolidin-3-yl)urea
CID 106197369
4-methyl-3-[(6-oxopiperidin-3-yl)carbamoylamino]benzoic acid
CID 63663220
N-(5-oxopyrrolidin-3-yl)-4-sulfanylbenzamide
CID 106198052
1-[3-[1-(methylamino)ethyl]phenyl]-3-(5-oxopyrrolidin-3-yl)urea
CID 106197622
4-(5-oxopyrrolidin-3-yl)benzoic acid
CID 82609571
methyl 4-[[(3R)-5-oxopyrrolidin-3-yl]carbamoyl]benzoate
CID 95984956

Frequently Asked Questions

What is the IUPAC name of 4-[(5-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid?
The IUPAC name of 4-[(5-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid (CID 106191950) is 4-[(5-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid.
What is the SMILES notation for 4-[(5-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid?
The canonical SMILES for 4-[(5-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid is O=C1CC(NC(=O)Nc2ccc(C(=O)O)cc2)CN1.
What is the InChIKey of 4-[(5-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid?
The InChIKey is HHVBODVKXQERFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c16-10-5-9(6-13-10)15-12(19)14-8-3-1-7(2-4-8)11(17)18/h1-4,9H,5-6H2,(H,13,16)(H,17,18)(H2,14,15,19).
What are the key properties of 4-[(5-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid?
4-[(5-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid has a molecular weight of 263.25 g/mol, XLogP of 0.39, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid is sourced from PubChem (CID 106191950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).