methyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate

• ChemBase ID: 71064
• Molecular Formular: C13H21NO4
• Molecular Mass: 255.31014
• Monoisotopic Mass: 255.14705816
• SMILES: N1(C(=O)C(=O)C(CC)(C)C)[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)C(=O)C(CC)(C)C
• InChI: InChI=1S/C13H21NO4/c1-5-13(2,3)10(15)11(16)14-8-6-7-9(14)12(17)18-4/h9H,5-8H2,1-4H3/t9-/m0/s1
• InChIKey: VLNHKSCDLQIJMI-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
• Synonyms: Methyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-pyrrolidine-2-carboxylate

Database IDs

• CAS Number: 186268-77-9
• PubChem SID: 162036770
• PubChem CID: 9837960

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1920197
• LogD (pH = 7.4): 2.1920197
• Log P: 2.1920197
• Molar Refractivity: 66.0487 cm^3
• Polarizability: 26.045235 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%