tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate

• ChemBase ID: 796027
• Molecular Formular: C9H18N2O2
• Molecular Mass: 186.25142
• Monoisotopic Mass: 186.13682783
• SMILES: N1(C[C@H](CC1)N)C(=O)OC(C)(C)C
• Canonical SMILES: N[C@H]1CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C9H18N2O2/c1-9(2,3)13-8(12)11-5-4-7(10)6-11/h7H,4-6,10H2,1-3H3/t7-/m0/s1
• InChIKey: CMIBWIAICVBURI-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate
• Synonyms: (S)-tert-butyl 3-aminopyrrolidine-1-carboxylate

Database IDs

• CAS Number: 147081-44-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.73314
• LogD (pH = 7.4): -1.7008487
• Log P: 0.24153264
• Molar Refractivity: 50.2049 cm^3
• Polarizability: 20.017399 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%