(1R)-1-[(9H-fluoren-9-ylmethoxy)carbonyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid

• ChemBase ID: 289668
• Molecular Formular: C25H21NO4
• Molecular Mass: 399.43854
• Monoisotopic Mass: 399.14705816
• SMILES: O=C([C@]1(C(=O)OCC2c3c(c4c2cccc4)cccc3)NCCc2c1cccc2)O
• Canonical SMILES: OC(=O)[C@@]1(NCCc2c1cccc2)C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H21NO4/c27-23(28)25(22-12-6-1-7-16(22)13-14-26-25)24(29)30-15-21-19-10-4-2-8-17(19)18-9-3-5-11-20(18)21/h1-12,21,26H,13-15H2,(H,27,28)/t25-/m1/s1
• InChIKey: YXSDSRVQUHNGKD-RUZDIDTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-[(9H-fluoren-9-ylmethoxy)carbonyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
• IUPAC Traditional name: (1R)-1-[(9H-fluoren-9-ylmethoxy)carbonyl]-3,4-dihydro-2H-isoquinoline-1-carboxylic acid
• Synonyms: (R)-1-(((9H-Fluoren-9-yl)methoxy)carbonyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid

Database IDs

• CAS Number: 204317-98-6
• PubChem SID: 180675199
• PubChem CID: 66570723

CALCULATED PROPERTIES

• Acid pKa: 2.7488587
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7784157
• LogD (pH = 7.4): 1.2149191
• Log P: 3.7399192
• Molar Refractivity: 112.4265 cm^3
• Polarizability: 45.02232 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%