1-[(tert-butoxy)carbonyl]-2,3-dihydro-1H-indole-3-carboxylic acid

• ChemBase ID: 310049
• Molecular Formular: C14H17NO4
• Molecular Mass: 263.28908
• Monoisotopic Mass: 263.11575803
• SMILES: N1(C(=O)OC(C)(C)C)c2c(C(C1)C(=O)O)cccc2
• Canonical SMILES: OC(=O)C1CN(c2c1cccc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H17NO4/c1-14(2,3)19-13(18)15-8-10(12(16)17)9-6-4-5-7-11(9)15/h4-7,10H,8H2,1-3H3,(H,16,17)
• InChIKey: MVCIMEGPCAVHOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]-2,3-dihydro-1H-indole-3-carboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-2,3-dihydroindole-3-carboxylic acid
• Synonyms: 1-Boc-2,3-dihydro-indole-3-carboxylic acid; 1-(tert-butoxycarbonyl)-3-indolinecarboxylic acid

Database IDs

• CAS Number: 177201-79-5
• MDL Number: MFCD08059283

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7521075
• LogD (pH = 7.4): -0.93275964
• Log P: 2.1668136
• Molar Refractivity: 68.8616 cm^3
• Polarizability: 26.764015 Å^3
• Polar Surface Area: 66.84 Å^2
• Acid pKa: 4.0989933
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true