2-hydroxypropane-1,2,3-tricarboxylic acid tert-butyl 3-aminopiperidine-1-carboxylate

• ChemBase ID: 180195
• Molecular Formular: C16H28N2O9
• Molecular Mass: 392.40152
• Monoisotopic Mass: 392.17948049
• SMILES: C(=O)(N1CC(N)CCC1)OC(C)(C)C.C(CC(=O)O)(CC(=O)O)(C(=O)O)O
• Canonical SMILES: NC1CCCN(C1)C(=O)OC(C)(C)C.OC(=O)CC(C(=O)O)(CC(=O)O)O
• InChI: InChI=1S/C10H20N2O2.C6H8O7/c1-10(2,3)14-9(13)12-6-4-5-8(11)7-12;7-3(8)1-6(13,5(11)12)2-4(9)10/h8H,4-7,11H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: WCTRRISCELZOPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxypropane-1,2,3-tricarboxylic acid tert-butyl 3-aminopiperidine-1-carboxylate
• IUPAC Traditional name: citro tert-butyl 3-aminopiperidine-1-carboxylate
• Synonyms: 1-Boc-3-aminopiperidine citric acid

Database IDs

• CAS Number: 184637-48-7
• PubChem SID: 164236105
• PubChem CID: 51040282

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2202446
• LogD (pH = 7.4): -1.2168616
• Log P: 0.75889534
• Molar Refractivity: 54.8495 cm^3
• Polarizability: 21.854008 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true