(2S)-1-[(tert-butoxy)carbonyl]-4,4-diethoxypiperidine-2-carboxylic acid

• ChemBase ID: 90939
• Molecular Formular: C15H27NO6
• Molecular Mass: 317.37798
• Monoisotopic Mass: 317.18383759
• SMILES: O(C1(OCC)CCN(C(=O)OC(C)(C)C)[C@@H](C1)C(=O)O)CC
• Canonical SMILES: CCOC1(OCC)CCN([C@@H](C1)C(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H27NO6/c1-6-20-15(21-7-2)8-9-16(11(10-15)12(17)18)13(19)22-14(3,4)5/h11H,6-10H2,1-5H3,(H,17,18)/t11-/m0/s1
• InChIKey: XXSYJWAGVUPLGD-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(tert-butoxy)carbonyl]-4,4-diethoxypiperidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-(tert-butoxycarbonyl)-4,4-diethoxypiperidine-2-carboxylic acid
• Synonyms: (2R)-4,4-Diethoxypiperidine-2-carboxylic acid, N-BOC protected 97%; (S)-1-(tert-Butoxycarbonyl)-4,4-diethoxypiperidine-2-carboxylic Acid; (S)-1-Boc-4,4-diethoxypiperidine-2-carboxylic acid; (S)-1-Boc-4,4-二乙氧基哌啶-2-甲酸

Database IDs

• MDL Number: MFCD08056312; MFCD08056311
• PubChem SID: 162077643
• PubChem CID: 42552897

CALCULATED PROPERTIES

• Acid pKa: 4.0050855
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.82458544
• LogD (pH = 7.4): -0.82696044
• Log P: 2.3291855
• Molar Refractivity: 78.8824 cm^3
• Polarizability: 31.541897 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%