oxalic acid tert-butyl 4-(aminomethyl)-4-hydroxypiperidine-1-carboxylate

• ChemBase ID: 294670
• Molecular Formular: C13H24N2O7
• Molecular Mass: 320.33886
• Monoisotopic Mass: 320.15835112
• SMILES: O=C(N1CCC(O)(CN)CC1)OC(C)(C)C.O=C(O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.NCC1(O)CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H22N2O3.C2H2O4/c1-10(2,3)16-9(14)13-6-4-11(15,8-12)5-7-13;3-1(4)2(5)6/h15H,4-8,12H2,1-3H3;(H,3,4)(H,5,6)
• InChIKey: HKSRFBZYCJTGCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxalic acid tert-butyl 4-(aminomethyl)-4-hydroxypiperidine-1-carboxylate
• IUPAC Traditional name: oxalic acid tert-butyl 4-(aminomethyl)-4-hydroxypiperidine-1-carboxylate
• Synonyms: tert-Butyl 4-(aminomethyl)-4-hydroxypiperidine-1-carboxylate oxalate

Database IDs

• PubChem SID: 180680201
• PubChem CID: 72183433

CALCULATED PROPERTIES

• Acid pKa: 14.34482
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.4347353
• LogD (pH = 7.4): -2.3738692
• Log P: -0.46484092
• Molar Refractivity: 61.2522 cm^3
• Polarizability: 24.335554 Å^3
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%