tert-butyl (7R,8aS)-7-amino-octahydropyrrolo[1,2-a]piperazine-2-carboxylate

• ChemBase ID: 280894
• Molecular Formular: C12H23N3O2
• Molecular Mass: 241.32992
• Monoisotopic Mass: 241.17902699
• SMILES: C(=O)(N1C[C@H]2N(C[C@@H](C2)N)CC1)OC(C)(C)C
• Canonical SMILES: N[C@H]1CN2[C@@H](C1)CN(CC2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H23N3O2/c1-12(2,3)17-11(16)15-5-4-14-7-9(13)6-10(14)8-15/h9-10H,4-8,13H2,1-3H3/t9-,10+/m1/s1
• InChIKey: KJFSMKNIMGVVDQ-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (7R,8aS)-7-amino-octahydropyrrolo[1,2-a]piperazine-2-carboxylate
• IUPAC Traditional name: tert-butyl (7R,8aS)-7-amino-hexahydro-1H-pyrrolo[1,2-a]piperazine-2-carboxylate
• Synonyms: tert-butyl (7R,8aS)-7-aminohexahydropyrrolo[1,2-a]pyrazine-2(1H)-carboxylate

Database IDs

• MDL Number: MFCD09971755
• PubChem SID: 180666425
• PubChem CID: 43810902

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.4796314
• LogD (pH = 7.4): -1.7654085
• Log P: 0.14841929
• Molar Refractivity: 65.9252 cm^3
• Polarizability: 26.335466 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.287

Product Information

• Purity: 95%