1-tert-butyl 2-methyl (2R,4S)-4-aminopyrrolidine-1,2-dicarboxylate hydrochloride

• ChemBase ID: 77891
• Molecular Formular: C11H21ClN2O4
• Molecular Mass: 280.74844
• Monoisotopic Mass: 280.11898484
• SMILES: N1([C@H](C[C@@H](C1)N)C(=O)OC)C(=O)OC(C)(C)C.Cl
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](CN1C(=O)OC(C)(C)C)N.Cl
• InChI: InChI=1S/C11H20N2O4.ClH/c1-11(2,3)17-10(15)13-6-7(12)5-8(13)9(14)16-4;/h7-8H,5-6,12H2,1-4H3;1H/t7-,8+;/m0./s1
• InChIKey: KFYCQKLSGMAVQH-KZYPOYLOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2-methyl (2R,4S)-4-aminopyrrolidine-1,2-dicarboxylate hydrochloride
• IUPAC Traditional name: 1-tert-butyl 2-methyl (2R,4S)-4-aminopyrrolidine-1,2-dicarboxylate hydrochloride
• Synonyms: 1-tert-Butyl 2-methyl (2S,4R)-4-aminopyrrolidine-1,2-dicarboxylate hydrochloride; Methyl (2S,4R)-4-aminopyrrolidine-2-carboxylate hydrochloride, N1-BOC protected

Database IDs

• CAS Number: 334999-32-5
• MDL Number: MFCD06858508
• PubChem SID: 162042734
• PubChem CID: 45072449

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8939984
• LogD (pH = 7.4): -1.8416864
• Log P: 0.07736629
• Molar Refractivity: 60.8039 cm^3
• Polarizability: 24.525623 Å^3
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant