9H-fluoren-9-ylmethyl N-(4-oxocyclohexyl)carbamate

• ChemBase ID: 68764
• Molecular Formular: C21H21NO3
• Molecular Mass: 335.39634
• Monoisotopic Mass: 335.15214354
• SMILES: C1(=O)CCC(CC1)NC(=O)OCC1c2ccccc2c2ccccc12
• Canonical SMILES: O=C1CCC(CC1)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H21NO3/c23-15-11-9-14(10-12-15)22-21(24)25-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-8,14,20H,9-13H2,(H,22,24)
• InChIKey: PGHGDSRIILPGMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-fluoren-9-ylmethyl N-(4-oxocyclohexyl)carbamate
• IUPAC Traditional name: 9H-fluoren-9-ylmethyl N-(4-oxocyclohexyl)carbamate
• Synonyms: 4-N-Fmoc-Amino-cyclohexanone

Database IDs

• CAS Number: 391248-11-6
• MDL Number: MFCD03001741
• PubChem SID: 162034494
• PubChem CID: 2759173

CALCULATED PROPERTIES

• Acid pKa: 15.10854
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6186223
• LogD (pH = 7.4): 3.6186223
• Log P: 3.6186223
• Molar Refractivity: 95.6542 cm^3
• Polarizability: 38.3687 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%