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

• ChemBase ID: 70288
• Molecular Formular: C21H23ClN2O4
• Molecular Mass: 402.87132
• Monoisotopic Mass: 402.13463491
• SMILES: N1CCC(CC1)(C(=O)O)NC(=O)OCC1c2ccccc2c2ccccc12.Cl
• Canonical SMILES: O=C(NC1(CCNCC1)C(=O)O)OCC1c2ccccc2c2c1cccc2.Cl
• InChI: InChI=1S/C21H22N2O4.ClH/c24-19(25)21(9-11-22-12-10-21)23-20(26)27-13-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18;/h1-8,18,22H,9-13H2,(H,23,26)(H,24,25);1H
• InChIKey: UDBFKLWITSYZJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}piperidine-4-carboxylic acid hydrochloride; 4-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)piperidine-4-carboxylic acid hydrochloride
• IUPAC Traditional name: 4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}piperidine-4-carboxylic acid hydrochloride
• Synonyms: 4-(Fmoc-amino)-4-piperidinecarboxylic acid hydrochloride; 4-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-PIPERIDINE-4-CARBOXYLIC ACID HYDROCHLORIDE

Database IDs

• CAS Number: 368866-09-5
• MDL Number: MFCD03840417
• PubChem SID: 162036011
• PubChem CID: 24730315

CALCULATED PROPERTIES

• Acid pKa: 3.4032438
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.12588215
• LogD (pH = 7.4): -0.12385937
• Log P: -0.12341858
• Molar Refractivity: 100.2794 cm^3
• Polarizability: 40.317303 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%