(1R,4S)-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}cyclopent-2-ene-1-carboxylic acid

• ChemBase ID: 38442
• Molecular Formular: C21H19NO4
• Molecular Mass: 349.37986
• Monoisotopic Mass: 349.13140809
• SMILES: C1[C@@H](C=C[C@@H]1C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(N[C@@H]1C=C[C@@H](C1)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H19NO4/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/h1-10,13-14,19H,11-12H2,(H,22,25)(H,23,24)/t13-,14+/m0/s1
• InChIKey: IWMUNNGMJRKNSV-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4S)-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}cyclopent-2-ene-1-carboxylic acid
• IUPAC Traditional name: (1R,4S)-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}cyclopent-2-ene-1-carboxylic acid
• Synonyms: (1R,4S)-(+)-4-(Fmoc-amino)-2-cyclopentene-1-carboxylic acid; (1R,4S)-Fmoc-4-aminocyclopent-2-ene-carboxylic acid; (1R,4S)-(+)-4-(Fmoc-氨基)-2-环戊烯-1-羧酸

Database IDs

• CAS Number: 220497-65-4
• MDL Number: MFCD01311756
• PubChem SID: 161001749; 24844998
• PubChem CID: 7006546

CALCULATED PROPERTIES

• Acid pKa: 3.9468799
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.809458
• LogD (pH = 7.4): 0.18126042
• Log P: 3.3700018
• Molar Refractivity: 97.6143 cm^3
• Polarizability: 38.550392 Å^3
• Polar Surface Area: 75.63 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% (sum of enantiomers, HPLC)
• Empirical Formula (Hill Notation): C21H19NO4