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

• ChemBase ID: 39485
• Molecular Formular: C14H17NO4
• Molecular Mass: 263.28908
• Monoisotopic Mass: 263.11575803
• SMILES: c1ccc2c(c1)C[C@H](N2C(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1Cc2c(N1C(=O)OC(C)(C)C)cccc2
• InChI: InChI=1S/C14H17NO4/c1-14(2,3)19-13(18)15-10-7-5-4-6-9(10)8-11(15)12(16)17/h4-7,11H,8H2,1-3H3,(H,16,17)/t11-/m0/s1
• InChIKey: QONNUMLEACJFME-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 144069-67-0
• MDL Number: MFCD00273433
• PubChem SID: 161002792
• PubChem CID: 2755955

CALCULATED PROPERTIES

• Acid pKa: 3.9539638
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9243728
• LogD (pH = 7.4): -0.70677626
• Log P: 2.4781013
• Molar Refractivity: 68.6056 cm^3
• Polarizability: 26.764992 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false