tert-butyl 3-fluoro-4-oxopiperidine-1-carboxylate

• ChemBase ID: 51437
• Molecular Formular: C10H16FNO3
• Molecular Mass: 217.2373432
• Monoisotopic Mass: 217.1114216
• SMILES: N1(CC(C(=O)CC1)F)C(=O)OC(C)(C)C
• Canonical SMILES: O=C1CCN(CC1F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H16FNO3/c1-10(2,3)15-9(14)12-5-4-8(13)7(11)6-12/h7H,4-6H2,1-3H3
• InChIKey: JZNWQLLPLOQGOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-fluoro-4-oxopiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-fluoro-4-oxopiperidine-1-carboxylate
• Synonyms: tert-butyl 3-fluoro-4-oxopiperidine-1-carboxylate; 1-Boc-3-fluoro-4-piperidone; tert-Butyl 3-fluoro-4-oxopiperidine-1-carboxylate; 1-(tert-Butoxycarbonyl)-3-fluoro-4-oxopiperidine; 3-Fluoropiperidin-4-one, N-BOC protected; 3-Fluoro-4-oxopiperidine-1-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 211108-50-8
• MDL Number: MFCD10566554
• PubChem SID: 162056200
• PubChem CID: 10560711

CALCULATED PROPERTIES

• Acid pKa: 15.489644
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2492112
• LogD (pH = 7.4): 1.2492112
• Log P: 1.2492112
• Molar Refractivity: 51.81 cm^3
• Polarizability: 20.229368 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-90°C

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: Harmful/Irritant/Store under Argon/Keep Cold; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 95%; 95+%; 98%