[1-(2-aminobenzoyl)pyrrolidin-2-yl]methanol

• ChemBase ID: 272103
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: C(=O)(N1C(CO)CCC1)c1c(N)cccc1
• Canonical SMILES: OCC1CCCN1C(=O)c1ccccc1N
• InChI: InChI=1S/C12H16N2O2/c13-11-6-2-1-5-10(11)12(16)14-7-3-4-9(14)8-15/h1-2,5-6,9,15H,3-4,7-8,13H2
• InChIKey: JGEZIINZSPXCBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-aminobenzoyl)pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [1-(2-aminobenzoyl)pyrrolidin-2-yl]methanol
• Synonyms: {1-[(2-aminophenyl)carbonyl]pyrrolidin-2-yl}methanol

Database IDs

• MDL Number: MFCD14695321
• PubChem SID: 164328013
• PubChem CID: 50989642

CALCULATED PROPERTIES

• Acid pKa: 15.093876
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8669282
• LogD (pH = 7.4): 0.8677641
• Log P: 0.8677748
• Molar Refractivity: 63.1337 cm^3
• Polarizability: 23.407396 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.082

Product Information

• Purity: 95%