(1S,3R)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}cyclopentane-1-carboxylic acid

• ChemBase ID: 38452
• Molecular Formular: C21H21NO4
• Molecular Mass: 351.39574
• Monoisotopic Mass: 351.14705816
• SMILES: C1[C@@H](CC[C@@H]1C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(N[C@@H]1CC[C@@H](C1)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H21NO4/c23-20(24)13-9-10-14(11-13)22-21(25)26-12-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,13-14,19H,9-12H2,(H,22,25)(H,23,24)/t13-,14+/m0/s1
• InChIKey: BHDMUBZVWRSQOT-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}cyclopentane-1-carboxylic acid
• IUPAC Traditional name: (1S,3R)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}cyclopentane-1-carboxylic acid
• Synonyms: (1S,3R)-(+)-3-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}cyclopentane-1-carboxylic acid; (1S,3R)-(+)-3-Aminocyclopentane-1-carboxylic acid, N-FMOC protected; (1S,3R)-3-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)cyclopentanecarboxylic acid; (1S,3R)-Fmoc-3-aminocyclopentane-1 carboxylic acid

Database IDs

• CAS Number: 220497-66-5
• MDL Number: MFCD01311758; MFCD01311757
• PubChem SID: 161001759
• PubChem CID: 7006552

CALCULATED PROPERTIES

• Acid pKa: 4.056263
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.120471
• LogD (pH = 7.4): 0.45010078
• Log P: 3.576016
• Molar Refractivity: 96.6517 cm^3
• Polarizability: 38.790695 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%