1-tert-butyl 2-ethyl (2S)-4-oxopiperidine-1,2-dicarboxylate

• ChemBase ID: 143354
• Molecular Formular: C13H21NO5
• Molecular Mass: 271.30954
• Monoisotopic Mass: 271.14197278
• SMILES: CCOC(=O)[C@@H]1CC(=O)CCN1C(=O)OC(C)(C)C
• Canonical SMILES: CCOC(=O)[C@@H]1CC(=O)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H21NO5/c1-5-18-11(16)10-8-9(15)6-7-14(10)12(17)19-13(2,3)4/h10H,5-8H2,1-4H3/t10-/m0/s1
• InChIKey: YAVQLRUBKDCOCI-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2-ethyl (2S)-4-oxopiperidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 2-ethyl (2S)-4-oxopiperidine-1,2-dicarboxylate
• Synonyms: (S)-(-)-1-Boc-4-oxopiperidine-2-carboxylic acid ethyl ester; Ethyl (S)-(-)-1-Boc-4-oxopipecolate; Ethyl (S)-(-)-1-Boc-4-oxopiperidine-2-carboxylate; Ethyl (S)-N-(tert-butoxycarbonyl)-4-oxo-2-pipecolate; Ethyl (S)-1-Boc-4-oxopiperidine-2-carboxylate

Database IDs

• CAS Number: 180854-44-8
• MDL Number: MFCD15071881
• PubChem SID: 162237574
• PubChem CID: 11369276

CALCULATED PROPERTIES

• Acid pKa: 16.002005
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2659196
• LogD (pH = 7.4): 1.2659196
• Log P: 1.2659196
• Molar Refractivity: 67.5115 cm^3
• Polarizability: 26.782541 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >110°C(230°F); >230 °F
• Density: 1.079; 1.079 g/mL at 25 °C
• Refractive Index: 1.4600; n20/D 1.464
• Optical Rotation: [α]22/D -12.0°, c = 0.5 in chloroform; -20 (c=0.5 in chloroform)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26; 26-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P280-P264-P305+P351+P338-P337+P313; P305 + P351 + P338

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C13H21NO5

DETAILS

Sigma Aldrich - 729434

Packaging
250 mg in glass bottle