1-tert-butyl 2-(3-methylbutanoyl) (2R)-pyrrolidine-1,2-dicarboxylate

• ChemBase ID: 51486
• Molecular Formular: C15H25NO5
• Molecular Mass: 299.3627
• Monoisotopic Mass: 299.17327291
• SMILES: C(=O)(N1[C@@H](C(=O)OC(=O)CC(C)C)CCC1)OC(C)(C)C
• Canonical SMILES: CC(CC(=O)OC(=O)[C@H]1CCCN1C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C15H25NO5/c1-10(2)9-12(17)20-13(18)11-7-6-8-16(11)14(19)21-15(3,4)5/h10-11H,6-9H2,1-5H3/t11-/m1/s1
• InChIKey: BPBIBJIWSKSCNA-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2-(3-methylbutanoyl) (2R)-pyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 2-(3-methylbutanoyl) (2R)-pyrrolidine-1,2-dicarboxylate
• Synonyms: (2R)-1-(tert-Butoxycarbonyl)tetrahydro-1H-pyrrole-2-carboxylic 2-methylbutanoic anhydride

Database IDs

• MDL Number: MFCD16622769
• PubChem SID: 162056249
• PubChem CID: 51072002

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5290015
• LogD (pH = 7.4): 2.5290015
• Log P: 2.5290015
• Molar Refractivity: 76.2742 cm^3
• Polarizability: 30.437336 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%