(1R,2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}cycloheptane-1-carboxylic acid

• ChemBase ID: 38436
• Molecular Formular: C23H25NO4
• Molecular Mass: 379.4489
• Monoisotopic Mass: 379.17835829
• SMILES: C1CCC[C@@H]([C@@H](C1)C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(N[C@H]1CCCCC[C@H]1C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H25NO4/c25-22(26)19-12-2-1-3-13-21(19)24-23(27)28-14-20-17-10-6-4-8-15(17)16-9-5-7-11-18(16)20/h4-11,19-21H,1-3,12-14H2,(H,24,27)(H,25,26)/t19-,21+/m1/s1
• InChIKey: XHSIQBBMUSBJOO-CTNGQTDRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}cycloheptane-1-carboxylic acid
• IUPAC Traditional name: (1R,2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}cycloheptane-1-carboxylic acid
• Synonyms: (1R,2S)-Fmoc-2-aminocyclo-heptanecarboxylic acid

Database IDs

• MDL Number: MFCD09750519
• PubChem SID: 161001743
• PubChem CID: 39345612

CALCULATED PROPERTIES

• Acid pKa: 4.324784
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4196777
• LogD (pH = 7.4): 1.6762495
• Log P: 4.621061
• Molar Refractivity: 105.6997 cm^3
• Polarizability: 42.476418 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false