tert-butyl 1-(aminomethyl)pyrrolidine-2-carboxylate

• ChemBase ID: 811930
• Molecular Formular: C10H20N2O2
• Molecular Mass: 200.278
• Monoisotopic Mass: 200.15247789
• SMILES: N1(C(CCC1)C(=O)OC(C)(C)C)CN
• Canonical SMILES: NCN1CCCC1C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)8-5-4-6-12(8)7-11/h8H,4-7,11H2,1-3H3
• InChIKey: UXSBBOCTQAJHSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 1-(aminomethyl)pyrrolidine-2-carboxylate
• IUPAC Traditional name: tert-butyl 1-(aminomethyl)pyrrolidine-2-carboxylate
• Synonyms: 2-BOC-AMINOMETHYL-PYRROLIDINE

Database IDs

• CAS Number: 149649-58-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7772737
• LogD (pH = 7.4): -0.113434725
• Log P: 0.79887736
• Molar Refractivity: 54.693 cm^3
• Polarizability: 22.239014 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%