1-tert-butyl 2-methyl 2-(3-chloropropyl)pyrrolidine-1,2-dicarboxylate

• ChemBase ID: 63699
• Molecular Formular: C14H24ClNO4
• Molecular Mass: 305.79766
• Monoisotopic Mass: 305.13938593
• SMILES: C1C(C(=O)OC)(CCCCl)N(C(=O)OC(C)(C)C)CC1
• Canonical SMILES: ClCCCC1(CCCN1C(=O)OC(C)(C)C)C(=O)OC
• InChI: InChI=1S/C14H24ClNO4/c1-13(2,3)20-12(18)16-10-6-8-14(16,7-5-9-15)11(17)19-4/h5-10H2,1-4H3
• InChIKey: JXSBVGITDYKWEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2-methyl 2-(3-chloropropyl)pyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 2-methyl 2-(3-chloropropyl)pyrrolidine-1,2-dicarboxylate
• Synonyms: 1-tert-Butyl 2-methyl 2-(3-chloropropyl)pyrrolidine-1,2-dicarboxylate

Database IDs

• CAS Number: 909076-34-2
• MDL Number: MFCD12912662
• PubChem SID: 162029438
• PubChem CID: 394148

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.649716
• LogD (pH = 7.4): 2.649716
• Log P: 2.649716
• Molar Refractivity: 76.6465 cm^3
• Polarizability: 30.362455 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%