ethyl 2-[3-(cyclohexylamino)oxetan-3-yl]acetate

• ChemBase ID: 136392
• Molecular Formular: C13H23NO3
• Molecular Mass: 241.32662
• Monoisotopic Mass: 241.1677936
• SMILES: CCOC(=O)CC1(COC1)NC1CCCCC1
• Canonical SMILES: CCOC(=O)CC1(COC1)NC1CCCCC1
• InChI: InChI=1S/C13H23NO3/c1-2-17-12(15)8-13(9-16-10-13)14-11-6-4-3-5-7-11/h11,14H,2-10H2,1H3
• InChIKey: NMBMYHYPJJZHJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[3-(cyclohexylamino)oxetan-3-yl]acetate
• IUPAC Traditional name: ethyl 2-[3-(cyclohexylamino)oxetan-3-yl]acetate
• Synonyms: Ethyl [3-(cyclohexylamino)-3-oxetanyl]acetate

Database IDs

• MDL Number: MFCD14586437
• PubChem SID: 162230662
• PubChem CID: 71309774

CALCULATED PROPERTIES

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0580274
• LogD (pH = 7.4): 0.6629075
• Log P: 1.5891254
• Molar Refractivity: 64.6436 cm^3
• Polarizability: 26.208767 Å^3
• Polar Surface Area: 47.56 Å^2

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C13H23NO3

DETAILS

Sigma Aldrich - L500402

Other Notes
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