tert-butyl 3-amino-3-(hydroxymethyl)pyrrolidine-1-carboxylate

• ChemBase ID: 52615
• Molecular Formular: C10H20N2O3
• Molecular Mass: 216.2774
• Monoisotopic Mass: 216.14739251
• SMILES: C1CN(CC1(CO)N)C(=O)OC(C)(C)C
• Canonical SMILES: OCC1(N)CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H20N2O3/c1-9(2,3)15-8(14)12-5-4-10(11,6-12)7-13/h13H,4-7,11H2,1-3H3
• InChIKey: BAMSJMDJDXMZDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-amino-3-(hydroxymethyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-amino-3-(hydroxymethyl)pyrrolidine-1-carboxylate
• Synonyms: tert-Butyl 3-amino-3-(hydroxymethyl)pyrrolidine-1-carboxylate

Database IDs

• CAS Number: 889949-18-2
• MDL Number: MFCD04115530
• PubChem SID: 162057378
• PubChem CID: 24730317

CALCULATED PROPERTIES

• Acid pKa: 14.74185
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.4447324
• LogD (pH = 7.4): -2.1750288
• Log P: -0.52480066
• Molar Refractivity: 56.3868 cm^3
• Polarizability: 22.50289 Å^3
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%