tert-butyl N-[1-(furan-2-yl)-3-methoxypropyl]carbamate

• ChemBase ID: 248655
• Molecular Formular: C13H21NO4
• Molecular Mass: 255.31014
• Monoisotopic Mass: 255.14705816
• SMILES: C(=O)(NC(c1occc1)CCOC)OC(C)(C)C
• Canonical SMILES: COCCC(c1ccco1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H21NO4/c1-13(2,3)18-12(15)14-10(7-9-16-4)11-6-5-8-17-11/h5-6,8,10H,7,9H2,1-4H3,(H,14,15)
• InChIKey: DTCPYAYFIIDLFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-(furan-2-yl)-3-methoxypropyl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-(furan-2-yl)-3-methoxypropyl]carbamate
• Synonyms: tert-butyl N-[1-(furan-2-yl)-3-methoxypropyl]carbamate

Database IDs

• PubChem SID: 164304565
• PubChem CID: 71758550

CALCULATED PROPERTIES

• Acid pKa: 13.434549
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7241095
• LogD (pH = 7.4): 1.7241092
• Log P: 1.7241095
• Molar Refractivity: 67.3744 cm^3
• Polarizability: 26.39461 Å^3
• Polar Surface Area: 60.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.272

Product Information

• Purity: 95%