1-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}cyclobutane-1-carboxylic acid

• ChemBase ID: 38491
• Molecular Formular: C20H19NO4
• Molecular Mass: 337.36916
• Monoisotopic Mass: 337.13140809
• SMILES: C1CCC1(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(NC1(CCC1)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C20H19NO4/c22-18(23)20(10-5-11-20)21-19(24)25-12-17-15-8-3-1-6-13(15)14-7-2-4-9-16(14)17/h1-4,6-9,17H,5,10-12H2,(H,21,24)(H,22,23)
• InChIKey: QGLSMDZVGLRTKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}cyclobutane-1-carboxylic acid
• IUPAC Traditional name: 1-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}cyclobutane-1-carboxylic acid
• Synonyms: Fmoc-cyclovaline; 1-(Fmoc-amino)cyclobutanecarboxylic acid; Fmoc-1-aminocyclobutane-1-carboxylic acid; Fmoc-1-氨基环丁烷-1-甲酸; Fmoc-1-氨基-1-环丁甲酸

Database IDs

• CAS Number: 885951-77-9
• MDL Number: MFCD02682624
• Beilstein Number: 8717513
• PubChem SID: 24864841; 161001798
• PubChem CID: 1512647

CALCULATED PROPERTIES

• Acid pKa: 3.7080789
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8238316
• LogD (pH = 7.4): 0.31263256
• Log P: 3.614833
• Molar Refractivity: 91.9352 cm^3
• Polarizability: 36.9484 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: ≥95.0% (HPLC)
• Empirical Formula (Hill Notation): C20H19NO4

DETAILS

Sigma Aldrich - 39978

Packaging
500 mg in poly bottle