tert-butyl N-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]carbamate

• ChemBase ID: 278790
• Molecular Formular: C13H25NO4
• Molecular Mass: 259.3419
• Monoisotopic Mass: 259.17835829
• SMILES: C(=O)(NCC(CC1(OCCO1)C)C)OC(C)(C)C
• Canonical SMILES: CC(CC1(C)OCCO1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H25NO4/c1-10(8-13(5)16-6-7-17-13)9-14-11(15)18-12(2,3)4/h10H,6-9H2,1-5H3,(H,14,15)
• InChIKey: CJBYHRBNEZYZIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]carbamate
• Synonyms: tert-butyl N-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]carbamate

Database IDs

• MDL Number: MFCD20233515
• PubChem SID: 164334700
• PubChem CID: 54594991

CALCULATED PROPERTIES

• Acid pKa: 15.6653805
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8886971
• LogD (pH = 7.4): 1.8886971
• Log P: 1.8886971
• Molar Refractivity: 68.7612 cm^3
• Polarizability: 27.266382 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.253

Product Information

• Purity: 95%