tert-butyl 3-oxopiperidine-1-carboxylate

• ChemBase ID: 13717
• Molecular Formular: C10H17NO3
• Molecular Mass: 199.24688
• Monoisotopic Mass: 199.12084341
• SMILES: C1CN(CC(=O)C1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H17NO3/c1-10(2,3)14-9(13)11-6-4-5-8(12)7-11/h4-7H2,1-3H3
• InChIKey: RIFXIGDBUBXKEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-oxopiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-oxopiperidine-1-carboxylate
• Synonyms: 1-Boc-3-piperidone; 1-(tert-Butoxycarbonyl)-3-piperidone; tert-Butyl 3-oxo-1-piperidinecarboxylate; 1-Boc-3-Piperidinone; tert-butyl 3-oxopiperidine-1-carboxylate; 1-BOC-3-piperidone; tert-Butyl 3-oxopiperidine-1-carboxylate; 3-Oxopiperidine, N-BOC protected; Piperidin-3-one, N-BOC protected 97%; 3-氧代哌啶-1-甲酸叔丁酯; N-叔丁氧羰基-3-哌啶酮; 1-Boc-3-哌啶酮

Database IDs

• CAS Number: 98977-36-7
• MDL Number: MFCD01631193
• Beilstein Number: 5936353
• PubChem SID: 24883778; 160977024
• PubChem CID: 2756825

CALCULATED PROPERTIES

• Acid pKa: 18.541248
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1249263
• LogD (pH = 7.4): 1.1249263
• Log P: 1.1249263
• Molar Refractivity: 52.2195 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

• Melting Point: 35 - 40°C; 35-40; 35-40 °C(lit.); 35-40°C; 37-39°C
• Flash Point: >110°C
• Hydrophobicity(logP): 1.592

Safety Information

• Storage Warning: Irritant; KEEP COLD
• German water hazard class: 3
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

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

DETAILS

Sigma Aldrich - 650811

Application
N-Boc-3-piperidinone is useful in stereocontrolled synthesis of chiral compounds.
Packaging
5, 25 g in glass bottle