4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}oxane-4-carboxylic acid

• ChemBase ID: 38502
• Molecular Formular: C21H21NO5
• Molecular Mass: 367.39514
• Monoisotopic Mass: 367.14197278
• SMILES: C1COCCC1(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(NC1(CCOCC1)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H21NO5/c23-19(24)21(9-11-26-12-10-21)22-20(25)27-13-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,18H,9-13H2,(H,22,25)(H,23,24)
• InChIKey: FBTUQOKQROVXAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}oxane-4-carboxylic acid; 4-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)oxane-4-carboxylic acid
• IUPAC Traditional name: 4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}oxane-4-carboxylic acid
• Synonyms: Fmoc-4-amino-tetrahydropyran-4-carboxylic acid; 4-N-FMOC-AMINO-4-CARBOXY-1,1-DIOXA-TETRAHYDROTHIOPYRAN

Database IDs

• CAS Number: 285996-72-7; 369402-96-0
• MDL Number: MFCD02683137
• PubChem SID: 161001809
• PubChem CID: 2756094

CALCULATED PROPERTIES

• Acid pKa: 3.6693506
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.83747274
• LogD (pH = 7.4): -0.65167654
• Log P: 2.6658862
• Molar Refractivity: 98.5985 cm^3
• Polarizability: 39.48466 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%