ethyl 2-[(3R)-6-cyclohexyl-1-oxo-1-(2,2,2-trifluoroacetyl)oxyhexan-3-yl]-1,3-oxazole-4-carboxylate

C20H26F3NO6 — CID 87990874

IUPACethyl 2-[(3R)-6-cyclohexyl-1-oxo-1-(2,2,2-trifluoroacetyl)oxyhexan-3-yl]-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1coc([C@H](CCCC2CCCCC2)CC(=O)OC(=O)C(F)(F)F)n1
InChIInChI=1S/C20H26F3NO6/c1-2-28-18(26)15-12-29-17(24-15)14(10-6-9-13-7-4-3-5-8-13)11-16(25)30-19(27)20(21,22)23/h12-14H,2-11H2,1H3/t14-/m1/s1
InChIKeyKFHPUOZBJNBJHX-CQSZACIVSA-N
MW433.42 g/mol
LogP4.71
Rot. Bonds9

About ethyl 2-[(3R)-6-cyclohexyl-1-oxo-1-(2,2,2-trifluoroacetyl)oxyhexan-3-yl]-1,3-oxazole-4-carboxylate

ethyl 2-[(3R)-6-cyclohexyl-1-oxo-1-(2,2,2-trifluoroacetyl)oxyhexan-3-yl]-1,3-oxazole-4-carboxylate (PubChem CID 87990874) has the molecular formula C20H26F3NO6 and a molecular weight of 433.42 g/mol. Its IUPAC name is ethyl 2-[(3R)-6-cyclohexyl-1-oxo-1-(2,2,2-trifluoroacetyl)oxyhexan-3-yl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3R)-6-cyclohexyl-1-oxo-1-(2,2,2-trifluoroacetyl)oxyhexan-3-yl]-1,3-oxazole-4-carboxylate
PubChem CID87990874
Molecular FormulaC20H26F3NO6
Molecular Weight433.42 g/mol
Exact Mass433.17
IUPAC Nameethyl 2-[(3R)-6-cyclohexyl-1-oxo-1-(2,2,2-trifluoroacetyl)oxyhexan-3-yl]-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1coc([C@H](CCCC2CCCCC2)CC(=O)OC(=O)C(F)(F)F)n1
InChIInChI=1S/C20H26F3NO6/c1-2-28-18(26)15-12-29-17(24-15)14(10-6-9-13-7-4-3-5-8-13)11-16(25)30-19(27)20(21,22)23/h12-14H,2-11H2,1H3/t14-/m1/s1
InChIKeyKFHPUOZBJNBJHX-CQSZACIVSA-N
XLogP4.71
TPSA95.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R)-6-cyclohexyl-1-oxo-1-(2,2,2-trifluoroacetyl)oxyhexan-3-yl]-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 2-[(3R)-6-cyclohexyl-1-oxo-1-(2,2,2-trifluoroacetyl)oxyhexan-3-yl]-1,3-oxazole-4-carboxylate (CID 87990874) is ethyl 2-[(3R)-6-cyclohexyl-1-oxo-1-(2,2,2-trifluoroacetyl)oxyhexan-3-yl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(3R)-6-cyclohexyl-1-oxo-1-(2,2,2-trifluoroacetyl)oxyhexan-3-yl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(3R)-6-cyclohexyl-1-oxo-1-(2,2,2-trifluoroacetyl)oxyhexan-3-yl]-1,3-oxazole-4-carboxylate is CCOC(=O)c1coc([C@H](CCCC2CCCCC2)CC(=O)OC(=O)C(F)(F)F)n1.
What is the InChIKey of ethyl 2-[(3R)-6-cyclohexyl-1-oxo-1-(2,2,2-trifluoroacetyl)oxyhexan-3-yl]-1,3-oxazole-4-carboxylate?
The InChIKey is KFHPUOZBJNBJHX-CQSZACIVSA-N. The full InChI is InChI=1S/C20H26F3NO6/c1-2-28-18(26)15-12-29-17(24-15)14(10-6-9-13-7-4-3-5-8-13)11-16(25)30-19(27)20(21,22)23/h12-14H,2-11H2,1H3/t14-/m1/s1.
What are the key properties of ethyl 2-[(3R)-6-cyclohexyl-1-oxo-1-(2,2,2-trifluoroacetyl)oxyhexan-3-yl]-1,3-oxazole-4-carboxylate?
ethyl 2-[(3R)-6-cyclohexyl-1-oxo-1-(2,2,2-trifluoroacetyl)oxyhexan-3-yl]-1,3-oxazole-4-carboxylate has a molecular weight of 433.42 g/mol, XLogP of 4.71, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R)-6-cyclohexyl-1-oxo-1-(2,2,2-trifluoroacetyl)oxyhexan-3-yl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 87990874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).