ethyl 2-{3-[(cyclohexylmethyl)amino]oxetan-3-yl}acetate

• ChemBase ID: 136380
• Molecular Formular: C14H25NO3
• Molecular Mass: 255.3532
• Monoisotopic Mass: 255.18344367
• SMILES: CCOC(=O)CC1(COC1)NCC1CCCCC1
• Canonical SMILES: CCOC(=O)CC1(COC1)NCC1CCCCC1
• InChI: InChI=1S/C14H25NO3/c1-2-18-13(16)8-14(10-17-11-14)15-9-12-6-4-3-5-7-12/h12,15H,2-11H2,1H3
• InChIKey: MNMMVAYMFOKESG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{3-[(cyclohexylmethyl)amino]oxetan-3-yl}acetate
• IUPAC Traditional name: ethyl 2-{3-[(cyclohexylmethyl)amino]oxetan-3-yl}acetate
• Synonyms: Ethyl {3-[(cyclohexylmethyl)amino]-3-oxetanyl}acetate

Database IDs

• MDL Number: MFCD14586424
• PubChem SID: 162230650
• PubChem CID: 71309767

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7521196
• LogD (pH = 7.4): 0.9671313
• Log P: 1.9041382
• Molar Refractivity: 69.3744 cm^3
• Polarizability: 28.046616 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C14H25NO3

DETAILS

Sigma Aldrich - L500283

Other Notes
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