9H-fluoren-9-ylmethyl N-decyl-N-(2-oxoethyl)carbamate

• ChemBase ID: 169041
• Molecular Formular: C27H35NO3
• Molecular Mass: 421.5717
• Monoisotopic Mass: 421.26169399
• SMILES: C(CCCCCCCCN(C(=O)OCC1c2c(c3c1cccc3)cccc2)CC=O)C
• Canonical SMILES: CCCCCCCCCCN(C(=O)OCC1c2ccccc2c2c1cccc2)CC=O
• InChI: InChI=1S/C27H35NO3/c1-2-3-4-5-6-7-8-13-18-28(19-20-29)27(30)31-21-26-24-16-11-9-14-22(24)23-15-10-12-17-25(23)26/h9-12,14-17,20,26H,2-8,13,18-19,21H2,1H3
• InChIKey: AWGULBUAOMFSCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-fluoren-9-ylmethyl N-decyl-N-(2-oxoethyl)carbamate
• IUPAC Traditional name: 9H-fluoren-9-ylmethyl N-decyl-N-(2-oxoethyl)carbamate
• Synonyms: N-Decyl-N-(2-oxoethyl)-9H-fluoren-9-ylmethyl Ester; Decyl(2-oxoethyl)-carbamic Acid 9H-Fluoren-9-ylmethyl Ester; 2-[N-(9-Fluorenylmethoxycarbonyl)-N-decylamino]ethanal

Database IDs

• CAS Number: 239088-22-3
• PubChem SID: 162263173
• PubChem CID: 10070832

CALCULATED PROPERTIES

• Acid pKa: 13.913226
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.5329237
• LogD (pH = 7.4): 6.5329237
• Log P: 6.5329237
• Molar Refractivity: 125.5341 cm^3
• Polarizability: 50.178844 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Oil

DETAILS

Toronto Research Chemicals - F472420

Used in the preparation of vancomycin-related antibacterial agents.

REFERENCES

• Leadbetter, M. et al.: J. Antibiot. 57, 326 (2004)