tert-butyl (2S)-2-(2-amino-3-hydroxypropyl)pyrrolidine-1-carboxylate

• ChemBase ID: 804617
• Molecular Formular: C12H24N2O3
• Molecular Mass: 244.33056
• Monoisotopic Mass: 244.17869264
• SMILES: N1([C@@H](CCC1)CC(CO)N)C(=O)OC(C)(C)C
• Canonical SMILES: OCC(C[C@@H]1CCCN1C(=O)OC(C)(C)C)N
• InChI: InChI=1S/C12H24N2O3/c1-12(2,3)17-11(16)14-6-4-5-10(14)7-9(13)8-15/h9-10,15H,4-8,13H2,1-3H3/t9?,10-/m0/s1
• InChIKey: KYFURKFJGCSLKC-AXDSSHIGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-(2-amino-3-hydroxypropyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-2-(2-amino-3-hydroxypropyl)pyrrolidine-1-carboxylate
• Synonyms: TERT-BUTYL (2S)-2-(2-AMINO-3-HYDROXYPROPYL)PYRROLIDINE-1-CARBOXYLATE

CALCULATED PROPERTIES

• Acid pKa: 15.1249485
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7877278
• LogD (pH = 7.4): -1.7653729
• Log P: 0.18852012
• Molar Refractivity: 65.6774 cm^3
• Polarizability: 26.169937 Å^3
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%