1-{[(9H-fluoren-9-yl)methoxy]carbonyl}azetidine-3-carboxylic acid

• ChemBase ID: 54950
• Molecular Formular: C19H17NO4
• Molecular Mass: 323.34258
• Monoisotopic Mass: 323.11575803
• SMILES: N1(CC(C1)C(=O)O)C(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: OC(=O)C1CN(C1)C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C19H17NO4/c21-18(22)12-9-20(10-12)19(23)24-11-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,12,17H,9-11H2,(H,21,22)
• InChIKey: QDEJCUHGSHSYQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(9H-fluoren-9-yl)methoxy]carbonyl}azetidine-3-carboxylic acid; 1-[(9H-fluoren-9-ylmethoxy)carbonyl]azetidine-3-carboxylic acid
• IUPAC Traditional name: 1-[(9H-fluoren-9-ylmethoxy)carbonyl]azetidine-3-carboxylic acid
• Synonyms: 1-(9H-Fluoren-9-ylmethyl)azetidine-3-carboxylic acid; Azetidine-3-carboxylic acid, N-FMOC protected 97%; 1-Fmoc-azetidine-3-carboxylic acid; 1-Fmoc-azetidine-3-carboxylic acid; Fmoc-L-3-吖丁啶羧酸

Database IDs

• CAS Number: 193693-64-0
• MDL Number: MFCD01321018
• PubChem SID: 162059713; 24845021
• PubChem CID: 2756148

CALCULATED PROPERTIES

• Acid pKa: 4.0417852
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.248626
• LogD (pH = 7.4): -0.41658065
• Log P: 2.7180338
• Molar Refractivity: 87.7672 cm^3
• Polarizability: 35.10655 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; 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: ≥98.0% (HPLC); 97%; 98%
• Empirical Formula (Hill Notation): C19H17NO4