1-tert-butyl 3-ethyl piperidine-1,3-dicarboxylate

• ChemBase ID: 44837
• Molecular Formular: C13H23NO4
• Molecular Mass: 257.32602
• Monoisotopic Mass: 257.16270822
• SMILES: C(=O)(N1CC(C(=O)OCC)CCC1)OC(C)(C)C
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H23NO4/c1-5-17-11(15)10-7-6-8-14(9-10)12(16)18-13(2,3)4/h10H,5-9H2,1-4H3
• InChIKey: YCXCRFGBFZTUSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 3-ethyl piperidine-1,3-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 3-ethyl piperidine-1,3-dicarboxylate
• Synonyms: Piperidine-1,3-dicarboxylic acid 1-tert-butyl ester 3-ethyl ester; 1-(tert-butyl) 3-ethyl tetrahydro-1,3(2H)-pyridinedicarboxylate; Ethyl N-Boc-piperidine-3-carboxylate; 1-Boc-DL-nipecotic acid ethyl ester; Ethyl 1-Boc-DL-nipecotate; Ethyl 1-Boc-3-piperidinecarboxylate; 1-tert-butyl 3-ethyl piperidine-1,3-dicarboxylate; 1-(tert-Butoxycarbonyl)-piperidine-3-carboxylic acid ethyl ester; 1-(tert-Butyl) 3-ethyl 1,3-piperidinedicarboxylate; N-Boc-DL-nipecotic acid ethyl ester; Ethyl N-Boc-DL-nipecotate; Ethyl N-Boc-piperidine-3-carboxylate; 1-(叔丁基) 3-乙基 1,3-哌啶二甲酸酯; 1-(叔丁氧羰基)-哌啶-3-羧酸乙酯; N-Boc-DL-哌啶甲酸乙酯; N-Boc-DL-哌啶酸乙酯; N-Boc-3-哌啶甲酸乙酯

Database IDs

• CAS Number: 130250-54-3
• MDL Number: MFCD04116274
• Beilstein Number: 3614917
• PubChem SID: 162049600
• PubChem CID: 357727

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8220347
• LogD (pH = 7.4): 1.8220347
• Log P: 1.8220347
• Molar Refractivity: 67.4341 cm^3
• Polarizability: 26.655312 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31-35°C; Oil
• Boiling Point: 95°C/0.5mm
• Hydrophobicity(logP): 3.038

Safety Information

• Storage Warning: IRRITANT; Moisture & Light Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36-43-52
• Safety Statements: 24-26-37-60-61; 26
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H319-H317-H402; H302-H317-H319
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: >95%; ≥97.0%; ≥97.0% (GC); 95%; 97%
• Empirical Formula (Hill Notation): C13H23NO4

DETAILS

Sigma Aldrich - 713724

Packaging
5 g in poly tube
Application
Reactant for synthesis of:
• GABAA receptor agonists1
• Piperidine derivatives2
• Selective TACE inhibitors3
• HDL-elevating agents4
• α-Sulfonyl hydroxamic acid derivatives5
• chemicals in the Iboga-alkaloid family6