tert-butyl (3S)-3-(aminomethyl)pyrrolidine-1-carboxylate

• ChemBase ID: 801100
• Molecular Formular: C10H20N2O2
• Molecular Mass: 200.278
• Monoisotopic Mass: 200.15247789
• SMILES: N1(C[C@@H](CC1)CN)C(=O)OC(C)(C)C
• Canonical SMILES: NC[C@@H]1CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)12-5-4-8(6-11)7-12/h8H,4-7,11H2,1-3H3/t8-/m0/s1
• InChIKey: OGCCBDIYOAFOGK-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S)-3-(aminomethyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S)-3-(aminomethyl)pyrrolidine-1-carboxylate
• Synonyms: (S)-3-Aminomethyl-pyrrolidine-1-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 199175-10-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6501505
• LogD (pH = 7.4): -1.9358399
• Log P: 0.35908118
• Molar Refractivity: 55.1885 cm^3
• Polarizability: 21.854008 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%