tert-butyl 2-oxopiperidine-1-carboxylate

• ChemBase ID: 37569
• Molecular Formular: C10H17NO3
• Molecular Mass: 199.24688
• Monoisotopic Mass: 199.12084341
• SMILES: C1CCCN(C1=O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C1CCCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H17NO3/c1-10(2,3)14-9(13)11-7-5-4-6-8(11)12/h4-7H2,1-3H3
• InChIKey: ULMHMJAEGZPQRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-oxopiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-oxopiperidine-1-carboxylate
• Synonyms: 2-Oxo-1-piperidinecarboxylic Acid 1,1-Dimethylethyl Ester; 1,1-Dimethylethyl 2-Oxopiperidine-1-carboxylate; 2-Oxopiperidine-1-carboxylic Acid tert-Butyl Ester; N-tert-Butoxycarbonyl-2-piperidinone; 1-(tert-Butoxycarbonyl)-2-piperidone; tert-Butyl 2-oxo-1-piperidinecarboxylate; 1-Boc-2-piperidone; tert-Butyl 2-oxopiperidine-1-carboxylate; 1-(tert-Butoxycarbonyl)-2-oxopiperidine; tert-Butyl 2-oxopiperidine-1-carboxylate; Piperidin-2-one, N-BOC protected; N-Boc-2-Piperidone; 1-N-Boc-2-piperidone; 1-Boc-2-哌啶酮

Database IDs

• CAS Number: 85908-96-9
• EC Number: 000-000-0
• MDL Number: MFCD02179046
• Beilstein Number: 4674955
• PubChem SID: 161000876
• PubChem CID: 7577838

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5268185
• LogD (pH = 7.4): 1.5268185
• Log P: 1.5268185
• Molar Refractivity: 51.854 cm^3
• Polarizability: 20.43282 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White Low Melting Solid
• Melting Point: 29-36 °C; 29-36°C; 34-37°C
• Flash Point: >110 °C; >230 °F; 110°C
• Hydrophobicity(logP): 2.05

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT; Irritant/Harmful
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50
• Safety Statements: 61
• TSCA Listed: false; 否
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H319-H400
• GHS Precautionary statements: P273-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 3082 9/PG 3

Product Information

• Purity: 95%; 97%; 98%; 99%
• Empirical Formula (Hill Notation): C10H17NO3

DETAILS

Sigma Aldrich - 688207

Packaging
5 g in glass bottle

Toronto Research Chemicals - B690595

Intermediate in the preparation of various biological inhibitors.

REFERENCES

• Chonan, T., et al.: Bioorg. Med. Chem. Lett., 19, 6645 (2009)
• Bunnage, M., et al.: J. Med. Chem., 50, 6095 (2009)