oxalic acid tert-butyl 2-(piperidin-4-yl)acetate

• ChemBase ID: 294675
• Molecular Formular: C13H23NO6
• Molecular Mass: 289.32482
• Monoisotopic Mass: 289.15253746
• SMILES: O=C(OC(C)(C)C)CC1CCNCC1.O=C(O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.O=C(OC(C)(C)C)CC1CCNCC1
• InChI: InChI=1S/C11H21NO2.C2H2O4/c1-11(2,3)14-10(13)8-9-4-6-12-7-5-9;3-1(4)2(5)6/h9,12H,4-8H2,1-3H3;(H,3,4)(H,5,6)
• InChIKey: PXCVMBFZUZHSPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxalic acid tert-butyl 2-(piperidin-4-yl)acetate
• IUPAC Traditional name: oxalic acid tert-butyl 2-(piperidin-4-yl)acetate
• Synonyms: tert-Butyl 2-(piperidin-4-yl)acetate oxalate

Database IDs

• CAS Number: 1360438-13-6
• PubChem SID: 180680206
• PubChem CID: 72206656

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9628725
• LogD (pH = 7.4): -1.505792
• Log P: 1.2686874
• Molar Refractivity: 56.2251 cm^3
• Polarizability: 22.55125 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%