tert-butyl octahydropyrrolo[3,4-b]morpholine-6-carboxylate

• ChemBase ID: 238488
• Molecular Formular: C11H20N2O3
• Molecular Mass: 228.2881
• Monoisotopic Mass: 228.14739251
• SMILES: N1(C(=O)OC(C)(C)C)CC2C(C1)OCCN2
• Canonical SMILES: O=C(N1CC2C(C1)NCCO2)OC(C)(C)C
• InChI: InChI=1S/C11H20N2O3/c1-11(2,3)16-10(14)13-6-8-9(7-13)15-5-4-12-8/h8-9,12H,4-7H2,1-3H3
• InChIKey: AUXXIKSVHUSTOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl octahydropyrrolo[3,4-b]morpholine-6-carboxylate
• IUPAC Traditional name: tert-butyl hexahydro-2H-pyrrolo[3,4-b]morpholine-6-carboxylate
• Synonyms: tert-butyl octahydropyrrolo[3,4-b]morpholine-6-carboxylate

Database IDs

• MDL Number: MFCD18445744
• PubChem SID: 164294398
• PubChem CID: 19594630

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7305213
• LogD (pH = 7.4): -0.035983298
• Log P: 0.45541993
• Molar Refractivity: 58.8588 cm^3
• Polarizability: 23.688896 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 1.092

Product Information

• Purity: 95%