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

• ChemBase ID: 136391
• Molecular Formular: C12H21NO3
• Molecular Mass: 227.30004
• Monoisotopic Mass: 227.15214354
• SMILES: CCOC(=O)CC1(COC1)NC1CCCC1
• Canonical SMILES: CCOC(=O)CC1(COC1)NC1CCCC1
• InChI: InChI=1S/C12H21NO3/c1-2-16-11(14)7-12(8-15-9-12)13-10-5-3-4-6-10/h10,13H,2-9H2,1H3
• InChIKey: JVFASVVFLWPIPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14586436
• PubChem SID: 162230661
• PubChem CID: 71309773

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4358296
• LogD (pH = 7.4): 0.29422992
• Log P: 1.1445568
• Molar Refractivity: 60.0426 cm^3
• Polarizability: 24.372103 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C12H21NO3

DETAILS

Sigma Aldrich - L500399

Other Notes
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