ethyl 2-[1-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-4-hydroxypiperidin-4-yl]-2,2-difluoroacetate

C15H20F2N2O5 — CID 138013841

IUPACethyl 2-[1-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-4-hydroxypiperidin-4-yl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)C1(O)CCN(C(=O)c2nc(C)oc2C)CC1
InChIInChI=1S/C15H20F2N2O5/c1-4-23-13(21)15(16,17)14(22)5-7-19(8-6-14)12(20)11-9(2)24-10(3)18-11/h22H,4-8H2,1-3H3
InChIKeyNGTWTZIHWVLCTC-UHFFFAOYSA-N
MW346.33 g/mol
LogP1.46
Rot. Bonds4

About ethyl 2-[1-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-4-hydroxypiperidin-4-yl]-2,2-difluoroacetate

ethyl 2-[1-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-4-hydroxypiperidin-4-yl]-2,2-difluoroacetate (PubChem CID 138013841) has the molecular formula C15H20F2N2O5 and a molecular weight of 346.33 g/mol. Its IUPAC name is ethyl 2-[1-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-4-hydroxypiperidin-4-yl]-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-[1-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-4-hydroxypiperidin-4-yl]-2,2-difluoroacetate
PubChem CID138013841
Molecular FormulaC15H20F2N2O5
Molecular Weight346.33 g/mol
Exact Mass346.13
IUPAC Nameethyl 2-[1-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-4-hydroxypiperidin-4-yl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)C1(O)CCN(C(=O)c2nc(C)oc2C)CC1
InChIInChI=1S/C15H20F2N2O5/c1-4-23-13(21)15(16,17)14(22)5-7-19(8-6-14)12(20)11-9(2)24-10(3)18-11/h22H,4-8H2,1-3H3
InChIKeyNGTWTZIHWVLCTC-UHFFFAOYSA-N
XLogP1.46
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-4-hydroxypiperidin-4-yl]-2,2-difluoroacetate?
The IUPAC name of ethyl 2-[1-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-4-hydroxypiperidin-4-yl]-2,2-difluoroacetate (CID 138013841) is ethyl 2-[1-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-4-hydroxypiperidin-4-yl]-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-[1-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-4-hydroxypiperidin-4-yl]-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-[1-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-4-hydroxypiperidin-4-yl]-2,2-difluoroacetate is CCOC(=O)C(F)(F)C1(O)CCN(C(=O)c2nc(C)oc2C)CC1.
What is the InChIKey of ethyl 2-[1-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-4-hydroxypiperidin-4-yl]-2,2-difluoroacetate?
The InChIKey is NGTWTZIHWVLCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O5/c1-4-23-13(21)15(16,17)14(22)5-7-19(8-6-14)12(20)11-9(2)24-10(3)18-11/h22H,4-8H2,1-3H3.
What are the key properties of ethyl 2-[1-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-4-hydroxypiperidin-4-yl]-2,2-difluoroacetate?
ethyl 2-[1-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-4-hydroxypiperidin-4-yl]-2,2-difluoroacetate has a molecular weight of 346.33 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-4-hydroxypiperidin-4-yl]-2,2-difluoroacetate is sourced from PubChem (CID 138013841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).