tert-butyl (7S,8aS)-7-(1H-1,2,3,4-tetrazol-5-yl)-octahydropyrrolo[1,2-a]piperazine-2-carboxylate

• ChemBase ID: 280896
• Molecular Formular: C13H22N6O2
• Molecular Mass: 294.35278
• Monoisotopic Mass: 294.18042397
• SMILES: c1([C@@H]2CN3[C@H](CN(C(=O)OC(C)(C)C)CC3)C2)nnn[nH]1
• Canonical SMILES: O=C(N1CCN2[C@H](C1)C[C@@H](C2)c1nnn[nH]1)OC(C)(C)C
• InChI: InChI=1S/C13H22N6O2/c1-13(2,3)21-12(20)19-5-4-18-7-9(6-10(18)8-19)11-14-16-17-15-11/h9-10H,4-8H2,1-3H3,(H,14,15,16,17)/t9-,10-/m0/s1
• InChIKey: KPJGJAMQQDPGGT-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (7S,8aS)-7-(1H-1,2,3,4-tetrazol-5-yl)-octahydropyrrolo[1,2-a]piperazine-2-carboxylate
• IUPAC Traditional name: tert-butyl (7S,8aS)-7-(1H-1,2,3,4-tetrazol-5-yl)-hexahydro-1H-pyrrolo[1,2-a]piperazine-2-carboxylate
• Synonyms: tert-butyl (7S,8aS)-7-(1H-tetrazol-5-yl)hexahydropyrrolo[1,2-a]pyrazine-2(1H)-carboxylate

Database IDs

• MDL Number: MFCD09971757
• PubChem SID: 180666427
• PubChem CID: 25324793

CALCULATED PROPERTIES

• Acid pKa: 4.501147
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6714224
• LogD (pH = 7.4): -1.5488417
• Log P: -1.6414422
• Molar Refractivity: 79.1513 cm^3
• Polarizability: 29.461483 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.098

Product Information

• Purity: 95%