tert-butyl 3-[(3-methylbut-2-en-1-yl)oxy]pyrrolidine-1-carboxylate

• ChemBase ID: 235899
• Molecular Formular: C14H25NO3
• Molecular Mass: 255.3532
• Monoisotopic Mass: 255.18344367
• SMILES: C(=O)(N1CC(CC1)OCC=C(C)C)OC(C)(C)C
• Canonical SMILES: CC(=CCOC1CCN(C1)C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C14H25NO3/c1-11(2)7-9-17-12-6-8-15(10-12)13(16)18-14(3,4)5/h7,12H,6,8-10H2,1-5H3
• InChIKey: TUGLAYWEWUULBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-[(3-methylbut-2-en-1-yl)oxy]pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-[(3-methylbut-2-en-1-yl)oxy]pyrrolidine-1-carboxylate
• Synonyms: tert-butyl 3-[(3-methylbut-2-en-1-yl)oxy]pyrrolidine-1-carboxylate

Database IDs

• MDL Number: MFCD22196466
• PubChem SID: 164291809
• PubChem CID: 71755595

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.352787
• LogD (pH = 7.4): 2.352787
• Log P: 2.352787
• Molar Refractivity: 72.4168 cm^3
• Polarizability: 28.141584 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.367

Product Information

• Purity: 95%