ethyl 2-{3-[(4-hydroxycyclohexyl)amino]oxetan-3-yl}acetate

• ChemBase ID: 136393
• Molecular Formular: C13H23NO4
• Molecular Mass: 257.32602
• Monoisotopic Mass: 257.16270822
• SMILES: CCOC(=O)CC1(COC1)NC1CCC(CC1)O
• Canonical SMILES: CCOC(=O)CC1(COC1)NC1CCC(CC1)O
• InChI: InChI=1S/C13H23NO4/c1-2-18-12(16)7-13(8-17-9-13)14-10-3-5-11(15)6-4-10/h10-11,14-15H,2-9H2,1H3
• InChIKey: TXRJDPYEJIGGIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{3-[(4-hydroxycyclohexyl)amino]oxetan-3-yl}acetate
• IUPAC Traditional name: ethyl 2-{3-[(4-hydroxycyclohexyl)amino]oxetan-3-yl}acetate
• Synonyms: Ethyl {3-[(4-hydroxycyclohexyl)amino]-3-oxetanyl}acetate

Database IDs

• MDL Number: MFCD14586438
• PubChem SID: 162230663
• PubChem CID: 71309775

CALCULATED PROPERTIES

• Acid pKa: 15.256604
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.197585
• LogD (pH = 7.4): -0.46682426
• Log P: 0.20240691
• Molar Refractivity: 66.3131 cm^3
• Polarizability: 26.856407 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C13H23NO4

DETAILS

Sigma Aldrich - L500410

Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com.
Sales restrictions may apply.