(3R)-1-[(tert-butoxy)carbonyl]piperidine-3-carboxylic acid

• ChemBase ID: 39474
• Molecular Formular: C11H19NO4
• Molecular Mass: 229.27286
• Monoisotopic Mass: 229.13140809
• SMILES: C1N(C[C@@H](CC1)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)[C@@H]1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-6-4-5-8(7-12)9(13)14/h8H,4-7H2,1-3H3,(H,13,14)/t8-/m1/s1
• InChIKey: NXILIHONWRXHFA-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-1-[(tert-butoxy)carbonyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: (3R)-1-(tert-butoxycarbonyl)piperidine-3-carboxylic acid
• Synonyms: Boc-(R)-nipecotic acid; Boc-D-Nip-OH; (R)-1-Boc-piperidine-3-carboxylic acid; 1-Boc-D-nipecotic acid; (R)-N-Boc-Piperidine-3-carboxylic acid; 1-Boc-D-六氢烟碱酸

Database IDs

• CAS Number: 163438-09-3
• MDL Number: MFCD02179173; MFCD00673775
• Beilstein Number: 5539297
• PubChem SID: 161002781
• PubChem CID: 643516

CALCULATED PROPERTIES

• Acid pKa: 4.4610844
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.24382265
• LogD (pH = 7.4): -1.5208466
• Log P: 1.3193327
• Molar Refractivity: 57.9164 cm^3
• Polarizability: 22.755922 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: 95+%; 97%