1-tert-butyl 4-ethyl 4-[(4-fluorophenyl)methyl]piperidine-1,4-dicarboxylate

• ChemBase ID: 140182
• Molecular Formular: C20H28FNO4
• Molecular Mass: 365.4390232
• Monoisotopic Mass: 365.2002366
• SMILES: CCOC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)Cc1ccc(cc1)F
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H28FNO4/c1-5-25-17(23)20(14-15-6-8-16(21)9-7-15)10-12-22(13-11-20)18(24)26-19(2,3)4/h6-9H,5,10-14H2,1-4H3
• InChIKey: KIIYXHXWARGQKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 4-ethyl 4-[(4-fluorophenyl)methyl]piperidine-1,4-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 4-ethyl 4-[(4-fluorophenyl)methyl]piperidine-1,4-dicarboxylate
• Synonyms: 4-[(4-Fluorophenyl)methyl]-1,4-piperidinedicarboxylic acid 1-(1,1-dimethylethyl) 4-ethyl ester; Ethyl N-Boc-4-(4-fluorobenzyl)piperidine-4-carboxylate; N-Boc-4-(4-氟苄基)哌啶-4-羧酸乙酯

Database IDs

• CAS Number: 917755-77-2
• MDL Number: MFCD09038430
• PubChem SID: 162234426; 24885187
• PubChem CID: 16218275

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.943216
• LogD (pH = 7.4): 3.943216
• Log P: 3.943216
• Molar Refractivity: 97.0015 cm^3
• Polarizability: 37.74275 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-66 °C

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C20H28FNO4

DETAILS

Sigma Aldrich - 673919

Packaging
1 g in glass bottle