(2S)-1-[(tert-butoxy)carbonyl]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

• ChemBase ID: 812118
• Molecular Formular: C15H19NO4
• Molecular Mass: 277.31566
• Monoisotopic Mass: 277.13140809
• SMILES: c1cc2c(cc1)CC[C@H](N2C(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CCc2c(N1C(=O)OC(C)(C)C)cccc2
• InChI: InChI=1S/C15H19NO4/c1-15(2,3)20-14(19)16-11-7-5-4-6-10(11)8-9-12(16)13(17)18/h4-7,12H,8-9H2,1-3H3,(H,17,18)/t12-/m0/s1
• InChIKey: NGYOAZMYTIAOTI-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(tert-butoxy)carbonyl]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-(tert-butoxycarbonyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid
• Synonyms: L-1-BOC-1,2,3,4-TETRAHYDRO-QUINOLINE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 1187933-14-7

CALCULATED PROPERTIES

• Acid pKa: 4.0284824
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4405131
• LogD (pH = 7.4): -0.21983632
• Log P: 2.92267
• Molar Refractivity: 73.2066 cm^3
• Polarizability: 28.598148 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%