4-{1-[(9H-fluoren-9-ylmethoxy)carbonyl]piperidin-4-yl}butanoic acid

• ChemBase ID: 39471
• Molecular Formular: C24H27NO4
• Molecular Mass: 393.47548
• Monoisotopic Mass: 393.19400835
• SMILES: C1N(CCC(C1)CCCC(=O)O)C(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: OC(=O)CCCC1CCN(CC1)C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H27NO4/c26-23(27)11-5-6-17-12-14-25(15-13-17)24(28)29-16-22-20-9-3-1-7-18(20)19-8-2-4-10-21(19)22/h1-4,7-10,17,22H,5-6,11-16H2,(H,26,27)
• InChIKey: YYRZYEJDKCYTOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(9H-fluoren-9-ylmethoxy)carbonyl]piperidin-4-yl}butanoic acid; 4-(1-{[(9H-fluoren-9-yl)methoxy]carbonyl}piperidin-4-yl)butanoic acid
• IUPAC Traditional name: 4-{1-[(9H-fluoren-9-ylmethoxy)carbonyl]piperidin-4-yl}butanoic acid
• Synonyms: 4-(1-Fmoc-piperidine-4-yl)-butanoic acid; 4-(1-FMOC-PIPERIDIN-4-YL)-BUTYRIC ACID

Database IDs

• CAS Number: 885274-47-5
• MDL Number: MFCD04114964
• PubChem SID: 161002778
• PubChem CID: 17040157

CALCULATED PROPERTIES

• Acid pKa: 4.3784847
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2216258
• LogD (pH = 7.4): 1.4686003
• Log P: 4.373095
• Molar Refractivity: 111.0543 cm^3
• Polarizability: 44.319756 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%