1-tert-butyl 4-ethyl 4-methylpiperidine-1,4-dicarboxylate

• ChemBase ID: 140183
• Molecular Formular: C14H25NO4
• Molecular Mass: 271.3526
• Monoisotopic Mass: 271.17835829
• SMILES: CCOC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)C
• Canonical SMILES: CCOC(=O)C1(C)CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H25NO4/c1-6-18-11(16)14(5)7-9-15(10-8-14)12(17)19-13(2,3)4/h6-10H2,1-5H3
• InChIKey: ZQZVWDXMUCTNRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 4-ethyl 4-methylpiperidine-1,4-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 4-ethyl 4-methylpiperidine-1,4-dicarboxylate
• Synonyms: 1-tert-butyl 4-ethyl 4-methylpiperidine-1,4-dicarboxylate; 1-tert-Butoxycarbonyl-4-methylpiperidine-4-carboxylic acid ethyl ester; 4-Methyl-1,4-piperidinedicarboxylic acid 1-(1,1-dimethylethyl) 4-ethyl ester; Ethyl N-Boc-4-methylpiperidine-4-carboxylate; N-Boc-4-甲基-4-哌啶甲酸乙酯

Database IDs

• CAS Number: 189442-87-3
• MDL Number: MFCD08689955
• PubChem SID: 24885188; 162234427
• PubChem CID: 16218276

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2221415
• LogD (pH = 7.4): 2.2221415
• Log P: 2.2221415
• Molar Refractivity: 72.0891 cm^3
• Polarizability: 28.487598 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.0134 g/mL at 25 °C
• Refractive Index: n20/D 1.4554
• Hydrophobicity(logP): 2.775

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-37/38-41
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C14H25NO4

DETAILS

Sigma Aldrich - 673927

Application
Replacement of the ester function with an amino group provides a key building block for piperazine-based CCR5 antagonists.2
Reactant for synthesis of:
• Dipeptidyl peptidase-4 inhibitor ABT-2791
• Building blocks for piperazine-based CCR5 antagonists2
Packaging
1 g in glass bottle