(3S)-1-[(9H-fluoren-9-ylmethoxy)carbonyl]piperidine-3-carboxylic acid

• ChemBase ID: 39493
• Molecular Formular: C21H21NO4
• Molecular Mass: 351.39574
• Monoisotopic Mass: 351.14705816
• SMILES: C1N(C[C@H](CC1)C(=O)O)C(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: OC(=O)[C@H]1CCCN(C1)C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H21NO4/c23-20(24)14-6-5-11-22(12-14)21(25)26-13-19-17-9-3-1-7-15(17)16-8-2-4-10-18(16)19/h1-4,7-10,14,19H,5-6,11-13H2,(H,23,24)/t14-/m0/s1
• InChIKey: FINXGQXNIBNREL-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-[(9H-fluoren-9-ylmethoxy)carbonyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S)-1-[(9H-fluoren-9-ylmethoxy)carbonyl]piperidine-3-carboxylic acid
• Synonyms: Fmoc-(S)-nipecotic acid

Database IDs

• CAS Number: 193693-68-4
• MDL Number: MFCD04112682
• PubChem SID: 161002800
• PubChem CID: 17040145

CALCULATED PROPERTIES

• Acid pKa: 4.2081223
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1402621
• LogD (pH = 7.4): 0.42335016
• Log P: 3.4512637
• Molar Refractivity: 97.1232 cm^3
• Polarizability: 38.790695 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false