tert-butyl (7S,9aS)-7-(hydroxymethyl)-octahydro-1H-pyrido[1,2-a]piperazine-2-carboxylate

• ChemBase ID: 61602
• Molecular Formular: C14H26N2O3
• Molecular Mass: 270.36784
• Monoisotopic Mass: 270.1943427
• SMILES: [C@H]12CN(CCN1C[C@H](CC2)CO)C(=O)OC(C)(C)C
• Canonical SMILES: OC[C@H]1CC[C@@H]2N(C1)CCN(C2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H26N2O3/c1-14(2,3)19-13(18)16-7-6-15-8-11(10-17)4-5-12(15)9-16/h11-12,17H,4-10H2,1-3H3/t11-,12-/m0/s1
• InChIKey: UKFJLHLYPJBMCY-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (7S,9aS)-7-(hydroxymethyl)-octahydro-1H-pyrido[1,2-a]piperazine-2-carboxylate
• IUPAC Traditional name: tert-butyl (7S,9aS)-7-(hydroxymethyl)-octahydropyrido[1,2-a]piperazine-2-carboxylate
• Synonyms: (7S,9aS)-tert-Butyl 7-(hydroxymethyl)hexahydro-1H-pyrido[1,2-a]pyrazine-2(6H)-carboxylate

Database IDs

• MDL Number: MFCD12974727
• PubChem SID: 162027343
• PubChem CID: 22940607

CALCULATED PROPERTIES

• Acid pKa: 15.431431
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1505588
• LogD (pH = 7.4): 0.47679162
• Log P: 0.8174183
• Molar Refractivity: 73.8523 cm^3
• Polarizability: 29.121098 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%