ethyl 5-[(1R,6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate

C12H13F3N2O3S — CID 154992044

IUPACethyl 5-[(1R,6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(C(F)(F)F)sc1N1CCO[C@@H]2C[C@@H]21
InChIInChI=1S/C12H13F3N2O3S/c1-2-19-10(18)8-9(21-11(16-8)12(13,14)15)17-3-4-20-7-5-6(7)17/h6-7H,2-5H2,1H3/t6-,7+/m0/s1
InChIKeyZHFCGYFJPNYMKC-NKWVEPMBSA-N
MW322.31 g/mol
LogP2.32
Rot. Bonds3

About ethyl 5-[(1R,6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate

ethyl 5-[(1R,6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate (PubChem CID 154992044) has the molecular formula C12H13F3N2O3S and a molecular weight of 322.31 g/mol. Its IUPAC name is ethyl 5-[(1R,6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(1R,6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
PubChem CID154992044
Molecular FormulaC12H13F3N2O3S
Molecular Weight322.31 g/mol
Exact Mass322.06
IUPAC Nameethyl 5-[(1R,6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(C(F)(F)F)sc1N1CCO[C@@H]2C[C@@H]21
InChIInChI=1S/C12H13F3N2O3S/c1-2-19-10(18)8-9(21-11(16-8)12(13,14)15)17-3-4-20-7-5-6(7)17/h6-7H,2-5H2,1H3/t6-,7+/m0/s1
InChIKeyZHFCGYFJPNYMKC-NKWVEPMBSA-N
XLogP2.32
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[(1R,6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

US10752598, Example 14
CID 126482862
Methyl 2-bromo-5-morpholinothiazole-4-carboxylate
CID 126482676
US11390631, Example 272
CID 126483334
methyl 5-[(3R)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 89726179
Methyl 5-(3-methylpiperazin-1-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 89726180
methyl 5-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 89726366
Methyl 5-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 89726368
Methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 117834216
methyl 5-[(3R)-3-ethylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 117834413
(R)-2-Ethyl-4-(4-methoxycarbonyl-2-trifluoromethyl-thiazol-5-yl)-piperazine-1-carboxylic acid tert-butyl ester
CID 121410120
Methyl 5-[3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 121410121
Ethyl 2-(1,1-difluoroethyl)-5-morpholin-4-yl-1,3-thiazole-4-carboxylate
CID 126482668

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1R,6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-[(1R,6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate (CID 154992044) is ethyl 5-[(1R,6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(1R,6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(1R,6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(C(F)(F)F)sc1N1CCO[C@@H]2C[C@@H]21.
What is the InChIKey of ethyl 5-[(1R,6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
The InChIKey is ZHFCGYFJPNYMKC-NKWVEPMBSA-N. The full InChI is InChI=1S/C12H13F3N2O3S/c1-2-19-10(18)8-9(21-11(16-8)12(13,14)15)17-3-4-20-7-5-6(7)17/h6-7H,2-5H2,1H3/t6-,7+/m0/s1.
What are the key properties of ethyl 5-[(1R,6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
ethyl 5-[(1R,6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate has a molecular weight of 322.31 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(1R,6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 154992044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).