1-[(9H-fluoren-9-ylmethoxy)carbonyl]-4-phenylpiperidine-4-carboxylic acid

• ChemBase ID: 39503
• Molecular Formular: C27H25NO4
• Molecular Mass: 427.4917
• Monoisotopic Mass: 427.17835829
• SMILES: c1ccc(cc1)C1(CCN(CC1)C(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)c1ccccc1)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C27H25NO4/c29-25(30)27(19-8-2-1-3-9-19)14-16-28(17-15-27)26(31)32-18-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h1-13,24H,14-18H2,(H,29,30)
• InChIKey: JWEBOBGECOQGTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(9H-fluoren-9-ylmethoxy)carbonyl]-4-phenylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(9H-fluoren-9-ylmethoxy)carbonyl]-4-phenylpiperidine-4-carboxylic acid
• Synonyms: Fmoc-4-phenyl-isonipecotic acid; Fmoc-4-phenyl-piperidine-4-carboxylic acid; Fmoc-4-phenylpiperidine-4-carboxylic acid; Fmoc-4-苯基异六氢烟碱酸; Fmoc-4-苯基哌啶-4-羧酸

Database IDs

• CAS Number: 215190-19-5
• MDL Number: MFCD00673787
• PubChem SID: 24845853; 161002810
• PubChem CID: 2817758

CALCULATED PROPERTIES

• Acid pKa: 4.0880733
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5600448
• LogD (pH = 7.4): 1.8787764
• Log P: 4.9851747
• Molar Refractivity: 121.8732 cm^3
• Polarizability: 48.397312 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0%
• Empirical Formula (Hill Notation): C27H25NO4