tert-butyl 3-amino-3-methylpyrrolidine-1-carboxylate

• ChemBase ID: 63456
• Molecular Formular: C10H20N2O2
• Molecular Mass: 200.278
• Monoisotopic Mass: 200.15247789
• SMILES: C(=O)(OC(C)(C)C)N1CCC(C)(N)C1
• Canonical SMILES: O=C(N1CCC(C1)(C)N)OC(C)(C)C
• InChI: InChI=1S/C10H20N2O2/c1-9(2,3)14-8(13)12-6-5-10(4,11)7-12/h5-7,11H2,1-4H3
• InChIKey: KYRWEDDXBNZACB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-amino-3-methylpyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-amino-3-methylpyrrolidine-1-carboxylate
• Synonyms: tert-Butyl 3-amino-3-methyl-pyrrolidine-1-carboxylate

Database IDs

• CAS Number: 1158758-59-8
• MDL Number: MFCD12408544
• PubChem SID: 162029195
• PubChem CID: 57415917

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4767282
• LogD (pH = 7.4): -1.6368101
• Log P: 0.5221093
• Molar Refractivity: 54.8431 cm^3
• Polarizability: 21.854008 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%