tert-butyl 3-(methylamino)pyrrolidine-1-carboxylate

• ChemBase ID: 64046
• Molecular Formular: C10H20N2O2
• Molecular Mass: 200.278
• Monoisotopic Mass: 200.15247789
• SMILES: C(=O)(N1CC(NC)CC1)OC(C)(C)C
• Canonical SMILES: CNC1CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)12-6-5-8(7-12)11-4/h8,11H,5-7H2,1-4H3
• InChIKey: OKUCEQDKBKYEJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(methylamino)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(methylamino)pyrrolidine-1-carboxylate
• Synonyms: 1-BOC-3-Methylaminopyrrolidine; tert-butyl 3-(methylamino)pyrrolidine-1-carboxylate; tert-Butyl 3-(methylamino)-pyrrolidine-1-carboxylate

Database IDs

• CAS Number: 454712-26-6
• MDL Number: MFCD06656606
• PubChem SID: 162029785
• PubChem CID: 45089533

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5150814
• LogD (pH = 7.4): -1.5181109
• Log P: 0.67411304
• Molar Refractivity: 54.9795 cm^3
• Polarizability: 21.854008 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.411

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 96%