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

• ChemBase ID: 165547
• Molecular Formular: C27H37NO3
• Molecular Mass: 423.58758
• Monoisotopic Mass: 423.27734405
• SMILES: C(CCCCCCCCN(C(=O)OCC1c2c(c3c1cccc3)cccc2)CCO)C
• Canonical SMILES: OCCN(C(=O)OCC1c2ccccc2c2c1cccc2)CCCCCCCCCC
• InChI: InChI=1S/C27H37NO3/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/h9-12,14-17,26,29H,2-8,13,18-21H2,1H3
• InChIKey: IJILTKKYTDZGGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-fluoren-9-ylmethyl N-decyl-N-(2-hydroxyethyl)carbamate
• IUPAC Traditional name: 9H-fluoren-9-ylmethyl N-decyl-N-(2-hydroxyethyl)carbamate
• Synonyms: Decyl(2-hydroxyethyl)-carbamic Acid 9H-Fluoren-9-ylmethyl Ester

Database IDs

• CAS Number: 239088-19-8
• PubChem SID: 162259680
• PubChem CID: 12967135

CALCULATED PROPERTIES

• Acid pKa: 15.563624
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.5234547
• LogD (pH = 7.4): 6.5234547
• Log P: 6.5234547
• Molar Refractivity: 126.6672 cm^3
• Polarizability: 50.729538 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Pale Solid

DETAILS

Toronto Research Chemicals - D228150

Used in the preparation of vancomycin-related antibacterial agents.

REFERENCES

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