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

C12H13F3N2O3S — CID 138737011

IUPACethyl 5-[(1S)-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]2CC21
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-MLWJPKLSSA-N
MW322.31 g/mol
LogP2.32
Rot. Bonds3

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

ethyl 5-[(1S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate (PubChem CID 138737011) has the molecular formula C12H13F3N2O3S and a molecular weight of 322.31 g/mol. Its IUPAC name is ethyl 5-[(1S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(1S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
PubChem CID138737011
Molecular FormulaC12H13F3N2O3S
Molecular Weight322.31 g/mol
Exact Mass322.06
IUPAC Nameethyl 5-[(1S)-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]2CC21
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-MLWJPKLSSA-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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-[(1S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate (CID 138737011) is ethyl 5-[(1S)-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-[(1S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(1S)-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]2CC21.
What is the InChIKey of ethyl 5-[(1S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
The InChIKey is ZHFCGYFJPNYMKC-MLWJPKLSSA-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-[(1S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
ethyl 5-[(1S)-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-[(1S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 138737011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).