ethyl 2-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate

C12H16F2N2O3S — CID 167830900

IUPACethyl 2-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCC(F)(F)C(CO)C2)s1
InChIInChI=1S/C12H16F2N2O3S/c1-2-19-10(18)9-5-15-11(20-9)16-4-3-12(13,14)8(6-16)7-17/h5,8,17H,2-4,6-7H2,1H3
InChIKeyVJBHEHBLPRGYOJ-UHFFFAOYSA-N
MW306.33 g/mol
LogP1.77
Rot. Bonds4

About ethyl 2-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate

ethyl 2-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate (PubChem CID 167830900) has the molecular formula C12H16F2N2O3S and a molecular weight of 306.33 g/mol. Its IUPAC name is ethyl 2-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate
PubChem CID167830900
Molecular FormulaC12H16F2N2O3S
Molecular Weight306.33 g/mol
Exact Mass306.08
IUPAC Nameethyl 2-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCC(F)(F)C(CO)C2)s1
InChIInChI=1S/C12H16F2N2O3S/c1-2-19-10(18)9-5-15-11(20-9)16-4-3-12(13,14)8(6-16)7-17/h5,8,17H,2-4,6-7H2,1H3
InChIKeyVJBHEHBLPRGYOJ-UHFFFAOYSA-N
XLogP1.77
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate (CID 167830900) is ethyl 2-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1cnc(N2CCC(F)(F)C(CO)C2)s1.
What is the InChIKey of ethyl 2-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is VJBHEHBLPRGYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O3S/c1-2-19-10(18)9-5-15-11(20-9)16-4-3-12(13,14)8(6-16)7-17/h5,8,17H,2-4,6-7H2,1H3.
What are the key properties of ethyl 2-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate?
ethyl 2-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 306.33 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 167830900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).