2-{1-[(9H-fluoren-9-ylmethoxy)carbonyl]piperidin-3-yl}acetic acid

• ChemBase ID: 39497
• Molecular Formular: C22H23NO4
• Molecular Mass: 365.42232
• Monoisotopic Mass: 365.16270822
• SMILES: C1CC(CN(C1)C(=O)OCC1c2c(c3c1cccc3)cccc2)CC(=O)O
• Canonical SMILES: OC(=O)CC1CCCN(C1)C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C22H23NO4/c24-21(25)12-15-6-5-11-23(13-15)22(26)27-14-20-18-9-3-1-7-16(18)17-8-2-4-10-19(17)20/h1-4,7-10,15,20H,5-6,11-14H2,(H,24,25)
• InChIKey: JFQZUENRKJILBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(9H-fluoren-9-ylmethoxy)carbonyl]piperidin-3-yl}acetic acid
• IUPAC Traditional name: {1-[(9H-fluoren-9-ylmethoxy)carbonyl]piperidin-3-yl}acetic acid
• Synonyms: Fmoc-2-(piperidine-3-yl)acetic acid

Database IDs

• MDL Number: MFCD02181112
• PubChem SID: 161002804
• PubChem CID: 4251851

CALCULATED PROPERTIES

• Acid pKa: 4.188804
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2326245
• LogD (pH = 7.4): 0.5208684
• Log P: 3.5619116
• Molar Refractivity: 101.7753 cm^3
• Polarizability: 40.633385 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false