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

• ChemBase ID: 39129
• 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-;/m0./s1
• InChIKey: KFYCQKLSGMAVQH-WSZWBAFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2-methyl (2S,4S)-4-aminopyrrolidine-1,2-dicarboxylate hydrochloride
• IUPAC Traditional name: 1-tert-butyl 2-methyl (2S,4S)-4-aminopyrrolidine-1,2-dicarboxylate hydrochloride
• Synonyms: (2S-cis)-4-Amino-1,2-pyrrolidinedicarboxylic Acid 1-(1,1-Dimethylethyl) 2-Methyl Ester Hydrochloride; (2S,4S)-4-Amino-1,2-pyrrolidinedicarboxylic Acid 1-(1,1-Dimethylethyl) 2-Methyl Ester Hydrochloride; cis-4-Amino-N-Boc-L-proline methyl ester hydrochloride; Boc-cis-4-amino-L-proline methyl ester hydrochloride salt; 顺式-4-氨基-N-Boc-L-脯氨酸甲酯盐酸盐

Database IDs

• CAS Number: 171110-72-8
• MDL Number: MFCD03787927
• PubChem SID: 161002436
• PubChem CID: 17998957

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

Physical Property

• Solubility: CD3OD; CDCl3
• Apperance: Off-White Solid
• Melting Point: ca 185°C dec.
• Optical Rotation: -40 (c=2 in methanol)

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: 97%

DETAILS

Toronto Research Chemicals - A629110

Proline derivative.

REFERENCES

• Serron, S. et al.; Tetrahedron Lett. 41, 4039 (2000)