(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-[3-(trifluoromethyl)bicyclo[1.1.1]pentan-1-yl]acetic acid

• ChemBase ID: 281850
• Molecular Formular: C23H20F3NO4
• Molecular Mass: 431.4044096
• Monoisotopic Mass: 431.13444279
• SMILES: C12(C(F)(F)F)CC([C@H](NC(=O)OCC3c4c(c5c3cccc5)cccc4)C(=O)O)(C1)C2
• Canonical SMILES: O=C(N[C@@H](C12CC(C1)(C2)C(F)(F)F)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H20F3NO4/c24-23(25,26)22-10-21(11-22,12-22)18(19(28)29)27-20(30)31-9-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,17-18H,9-12H2,(H,27,30)(H,28,29)/t18-,21?,22?/m1/s1
• InChIKey: SGSMDMJQEGMXNE-OSFYOIPJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-[3-(trifluoromethyl)bicyclo[1.1.1]pentan-1-yl]acetic acid
• IUPAC Traditional name: (S)-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}[3-(trifluoromethyl)bicyclo[1.1.1]pentan-1-yl]acetic acid
• Synonyms: (2S)-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}[3-(trifluoromethyl)bicyclo[1.1.1]pent-1-yl]acetic acid

Database IDs

• MDL Number: MFCD11108742
• PubChem SID: 180667381
• PubChem CID: 33746822

CALCULATED PROPERTIES

• Acid pKa: 4.021113
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8456323
• LogD (pH = 7.4): 1.188018
• Log P: 4.3348546
• Molar Refractivity: 104.3226 cm^3
• Polarizability: 40.96471 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.007

Product Information

• Purity: 95%