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

• ChemBase ID: 39133
• Molecular Formular: C11H21ClN2O4
• Molecular Mass: 280.74844
• Monoisotopic Mass: 280.11898484
• SMILES: [C@@H]1(CN([C@@H](C1)C(=O)OC)C(=O)OC(C)(C)C)N.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+;/m1./s1
• InChIKey: KFYCQKLSGMAVQH-WLYNEOFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2-methyl (2S,4R)-4-aminopyrrolidine-1,2-dicarboxylate hydrochloride
• IUPAC Traditional name: 1-tert-butyl 2-methyl (2S,4R)-4-aminopyrrolidine-1,2-dicarboxylate hydrochloride
• Synonyms: Boc-trans-4-amino-L-proline methyl ester hydrochloride salt; trans-4-Amino-N-Boc-L-proline methyl ester hydrochloride; 反式-4-氨基-N-Boc-L-脯氨酸 甲基醚盐酸盐

Database IDs

• CAS Number: 334999-32-5
• MDL Number: MFCD03787929
• PubChem SID: 161002440
• PubChem CID: 17750455

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
• TSCA Listed: false; 否

Product Information

• Purity: 97%