tert-butyl (3R)-3-(methylamino)pyrrolidine-1-carboxylate hydrochloride

• ChemBase ID: 287906
• Molecular Formular: C10H21ClN2O2
• Molecular Mass: 236.73894
• Monoisotopic Mass: 236.1291556
• SMILES: CN[C@H]1CN(C(=O)OC(C)(C)C)CC1.Cl
• Canonical SMILES: CN[C@@H]1CCN(C1)C(=O)OC(C)(C)C.Cl
• InChI: InChI=1S/C10H20N2O2.ClH/c1-10(2,3)14-9(13)12-6-5-8(7-12)11-4;/h8,11H,5-7H2,1-4H3;1H/t8-;/m1./s1
• InChIKey: WWPYESMMWKHVRS-DDWIOCJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3R)-3-(methylamino)pyrrolidine-1-carboxylate hydrochloride
• IUPAC Traditional name: tert-butyl (3R)-3-(methylamino)pyrrolidine-1-carboxylate hydrochloride
• Synonyms: (R)-1-Boc-3-(Methylamino)pyrrolidine hydrochloride

Database IDs

• CAS Number: 1004538-35-5
• MDL Number: MFCD00274187
• PubChem SID: 180673437
• PubChem CID: 52988127

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5150814
• LogD (pH = 7.4): -1.5181109
• Log P: 0.67411304
• Molar Refractivity: 54.9795 cm^3
• Polarizability: 21.854008 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%