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

• ChemBase ID: 280895
• Molecular Formular: C13H22N6O2
• Molecular Mass: 294.35278
• Monoisotopic Mass: 294.18042397
• SMILES: n1(nnnc1)[C@H]1C[C@@H]2N(C1)CCN(C(=O)OC(C)(C)C)C2
• Canonical SMILES: O=C(N1CCN2[C@H](C1)C[C@@H](C2)n1cnnn1)OC(C)(C)C
• InChI: InChI=1S/C13H22N6O2/c1-13(2,3)21-12(20)18-5-4-17-8-11(6-10(17)7-18)19-9-14-15-16-19/h9-11H,4-8H2,1-3H3/t10-,11-/m0/s1
• InChIKey: QOTMGJDTIXNEGS-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971756
• PubChem SID: 180666426
• PubChem CID: 25324790

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.1022394
• LogD (pH = 7.4): -0.383536
• Log P: 0.12658986
• Molar Refractivity: 89.541 cm^3
• Polarizability: 29.461292 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.416

Product Information

• Purity: 95%