1-(2-aminobenzoyl)pyrrolidine-3-carboxylic acid

C12H14N2O3 — CID 22322640

IUPAC1-(2-aminobenzoyl)pyrrolidine-3-carboxylic acid
SMILESNc1ccccc1C(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C12H14N2O3/c13-10-4-2-1-3-9(10)11(15)14-6-5-8(7-14)12(16)17/h1-4,8H,5-7,13H2,(H,16,17)
InChIKeyHIBTWEUZHJVHHQ-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.82
Rot. Bonds2

About 1-(2-aminobenzoyl)pyrrolidine-3-carboxylic acid

1-(2-aminobenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 22322640) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 1-(2-aminobenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-aminobenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID22322640
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name1-(2-aminobenzoyl)pyrrolidine-3-carboxylic acid
SMILESNc1ccccc1C(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C12H14N2O3/c13-10-4-2-1-3-9(10)11(15)14-6-5-8(7-14)12(16)17/h1-4,8H,5-7,13H2,(H,16,17)
InChIKeyHIBTWEUZHJVHHQ-UHFFFAOYSA-N
XLogP0.82
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(2-aminobenzoyl)piperidine-4-carboxylic acid
CID 1211390
(3S)-1-(2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 129368662
1-(2-acetylbenzoyl)pyrrolidine-3-carboxylic acid
CID 119353894
(3S)-1-benzoylpyrrolidine-3-carboxylic acid
CID 92614961
(2-aminophenyl)-(azepan-1-yl)methanone
CID 726247
(2-aminophenyl)-piperidin-1-ylmethanone
CID 558730
1-[2-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 63006620
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-aminophenyl)methanone
CID 28819844
(3S)-1-(2-benzylbenzoyl)pyrrolidine-3-carboxylic acid
CID 124703438
(2-aminophenyl)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119947355
1-(2,3-difluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 63030779
1-[(2-aminophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63030879

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminobenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-aminobenzoyl)pyrrolidine-3-carboxylic acid (CID 22322640) is 1-(2-aminobenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-aminobenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-aminobenzoyl)pyrrolidine-3-carboxylic acid is Nc1ccccc1C(=O)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-(2-aminobenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is HIBTWEUZHJVHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c13-10-4-2-1-3-9(10)11(15)14-6-5-8(7-14)12(16)17/h1-4,8H,5-7,13H2,(H,16,17).
What are the key properties of 1-(2-aminobenzoyl)pyrrolidine-3-carboxylic acid?
1-(2-aminobenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 234.25 g/mol, XLogP of 0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminobenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 22322640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).