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

• ChemBase ID: 52607
• Molecular Formular: C11H18ClNO4
• Molecular Mass: 263.71792
• Monoisotopic Mass: 263.09243574
• SMILES: C1[C@@H](CN([C@@H]1C(=O)OC)C(=O)OC(C)(C)C)Cl
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C(=O)OC(C)(C)C)Cl
• InChI: InChI=1S/C11H18ClNO4/c1-11(2,3)17-10(15)13-6-7(12)5-8(13)9(14)16-4/h7-8H,5-6H2,1-4H3/t7-,8-/m0/s1
• InChIKey: XNKQYQOTERJNHJ-YUMQZZPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2-methyl (2S,4S)-4-chloropyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 2-methyl (2S,4S)-4-chloropyrrolidine-1,2-dicarboxylate
• Synonyms: (2S,4S)-1-tert-Butyl 2-methyl 4-chloropyrrolidine-1,2-dicarboxylate

Database IDs

• CAS Number: 169032-99-9
• MDL Number: MFCD09029703
• PubChem SID: 162057370
• PubChem CID: 11242503

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5388399
• LogD (pH = 7.4): 1.5388399
• Log P: 1.5388399
• Molar Refractivity: 62.1974 cm^3
• Polarizability: 24.893618 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 90%