1-(acetyloxy)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propan-2-yl acetate

• ChemBase ID: 80290
• Molecular Formular: C22H23NO6
• Molecular Mass: 397.42112
• Monoisotopic Mass: 397.15253746
• SMILES: N(C(=O)OCC1c2c(cccc2)c2c1cccc2)CC(OC(=O)C)COC(=O)C
• Canonical SMILES: O=C(OCC1c2ccccc2c2c1cccc2)NCC(OC(=O)C)COC(=O)C
• InChI: InChI=1S/C22H23NO6/c1-14(24)27-12-16(29-15(2)25)11-23-22(26)28-13-21-19-9-5-3-7-17(19)18-8-4-6-10-20(18)21/h3-10,16,21H,11-13H2,1-2H3,(H,23,26)
• InChIKey: GRIIREDMHNDOJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(acetyloxy)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propan-2-yl acetate
• IUPAC Traditional name: 1-(acetyloxy)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propan-2-yl acetate
• Synonyms: 2-(acetyloxy)-1-({[(9H-fluoren-9-ylmethoxy)carbonyl]amino}methyl)ethyl acetate

Database IDs

• MDL Number: MFCD00337129
• PubChem SID: 162067410
• PubChem CID: 2775987

CALCULATED PROPERTIES

• Acid pKa: 14.3846245
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5603833
• LogD (pH = 7.4): 2.5603833
• Log P: 2.5603833
• Molar Refractivity: 104.5564 cm^3
• Polarizability: 42.38612 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true