benzyl (3R)-3-aminopyrrolidine-1-carboxylate hydrochloride

• ChemBase ID: 67526
• Molecular Formular: C12H17ClN2O2
• Molecular Mass: 256.72858
• Monoisotopic Mass: 256.09785547
• SMILES: N1(C[C@@H](CC1)N)C(=O)OCc1ccccc1.Cl
• Canonical SMILES: N[C@@H]1CCN(C1)C(=O)OCc1ccccc1.Cl
• InChI: InChI=1S/C12H16N2O2.ClH/c13-11-6-7-14(8-11)12(15)16-9-10-4-2-1-3-5-10;/h1-5,11H,6-9,13H2;1H/t11-;/m1./s1
• InChIKey: QNQVBYGRFHOBNO-RFVHGSKJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (3R)-3-aminopyrrolidine-1-carboxylate hydrochloride
• IUPAC Traditional name: benzyl (3R)-3-aminopyrrolidine-1-carboxylate hydrochloride
• Synonyms: (R)-3-Amino-1-N-Cbz-pyrrolidine hydrochloride

Database IDs

• CAS Number: 870621-17-3
• MDL Number: MFCD09038802
• PubChem SID: 162033261
• PubChem CID: 20820179

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0626266
• LogD (pH = 7.4): -1.0303353
• Log P: 0.91204613
• Molar Refractivity: 61.0119 cm^3
• Polarizability: 24.070395 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%