1-(2,3-dihydro-1H-indene-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid

• ChemBase ID: 267480
• Molecular Formular: C15H17NO4
• Molecular Mass: 275.29978
• Monoisotopic Mass: 275.11575803
• SMILES: N1(C(=O)c2cc3c(cc2)CCC3)C(C(=O)O)CC(C1)O
• Canonical SMILES: OC1CN(C(C1)C(=O)O)C(=O)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C15H17NO4/c17-12-7-13(15(19)20)16(8-12)14(18)11-5-4-9-2-1-3-10(9)6-11/h4-6,12-13,17H,1-3,7-8H2,(H,19,20)
• InChIKey: UIOOTHCMLZKHPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-indene-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(2,3-dihydro-1H-indene-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
• Synonyms: 1-[(2,3-dihydro-1H-inden-5-yl)carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD09940678
• PubChem SID: 164323390
• PubChem CID: 24701581

CALCULATED PROPERTIES

• Acid pKa: 3.7089572
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5632214
• LogD (pH = 7.4): -2.0748925
• Log P: 1.2269633
• Molar Refractivity: 72.4998 cm^3
• Polarizability: 27.46939 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.115

Product Information

• Purity: 95%