tert-butyl (2R,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate hydrochloride

• ChemBase ID: 288586
• Molecular Formular: C10H21ClN2O3
• Molecular Mass: 252.73834
• Monoisotopic Mass: 252.12407022
• SMILES: N[C@@H]1C[C@H](CO)N(C(=O)OC(C)(C)C)C1.Cl
• Canonical SMILES: OC[C@H]1C[C@H](CN1C(=O)OC(C)(C)C)N.Cl
• InChI: InChI=1S/C10H20N2O3.ClH/c1-10(2,3)15-9(14)12-5-7(11)4-8(12)6-13;/h7-8,13H,4-6,11H2,1-3H3;1H/t7-,8-;/m1./s1
• InChIKey: CBLODQXSQDSMHU-SCLLHFNJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2R,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate hydrochloride
• IUPAC Traditional name: tert-butyl (2R,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate hydrochloride
• Synonyms: (2R,4R)-1-Boc-2-Hydroxymethyl-4-aminopyrrolidine hydrochloride

Database IDs

• CAS Number: 1161931-71-0
• MDL Number: MFCD11101163
• PubChem SID: 180674117
• PubChem CID: 45072437

CALCULATED PROPERTIES

• Acid pKa: 15.087376
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.3096359
• LogD (pH = 7.4): -2.042731
• Log P: -0.3888023
• Molar Refractivity: 56.1674 cm^3
• Polarizability: 22.50289 Å^3
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%