ethyl 2-(2-oxa-7-azaspiro[3.4]octan-7-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate

C14H17F3N2O4 — CID 170720353

IUPACethyl 2-(2-oxa-7-azaspiro[3.4]octan-7-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1nc(N2CCC3(COC3)C2)oc1CC(F)(F)F
InChIInChI=1S/C14H17F3N2O4/c1-2-22-11(20)10-9(5-14(15,16)17)23-12(18-10)19-4-3-13(6-19)7-21-8-13/h2-8H2,1H3
InChIKeyHCJUDMOCAQWNQE-UHFFFAOYSA-N
MW334.29 g/mol
LogP2.18
Rot. Bonds4

About ethyl 2-(2-oxa-7-azaspiro[3.4]octan-7-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate

ethyl 2-(2-oxa-7-azaspiro[3.4]octan-7-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate (PubChem CID 170720353) has the molecular formula C14H17F3N2O4 and a molecular weight of 334.29 g/mol. Its IUPAC name is ethyl 2-(2-oxa-7-azaspiro[3.4]octan-7-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-oxa-7-azaspiro[3.4]octan-7-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate
PubChem CID170720353
Molecular FormulaC14H17F3N2O4
Molecular Weight334.29 g/mol
Exact Mass334.11
IUPAC Nameethyl 2-(2-oxa-7-azaspiro[3.4]octan-7-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1nc(N2CCC3(COC3)C2)oc1CC(F)(F)F
InChIInChI=1S/C14H17F3N2O4/c1-2-22-11(20)10-9(5-14(15,16)17)23-12(18-10)19-4-3-13(6-19)7-21-8-13/h2-8H2,1H3
InChIKeyHCJUDMOCAQWNQE-UHFFFAOYSA-N
XLogP2.18
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-oxa-7-azaspiro[3.4]octan-7-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 2-(2-oxa-7-azaspiro[3.4]octan-7-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate (CID 170720353) is ethyl 2-(2-oxa-7-azaspiro[3.4]octan-7-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(2-oxa-7-azaspiro[3.4]octan-7-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 2-(2-oxa-7-azaspiro[3.4]octan-7-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate is CCOC(=O)c1nc(N2CCC3(COC3)C2)oc1CC(F)(F)F.
What is the InChIKey of ethyl 2-(2-oxa-7-azaspiro[3.4]octan-7-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate?
The InChIKey is HCJUDMOCAQWNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O4/c1-2-22-11(20)10-9(5-14(15,16)17)23-12(18-10)19-4-3-13(6-19)7-21-8-13/h2-8H2,1H3.
What are the key properties of ethyl 2-(2-oxa-7-azaspiro[3.4]octan-7-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate?
ethyl 2-(2-oxa-7-azaspiro[3.4]octan-7-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate has a molecular weight of 334.29 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-oxa-7-azaspiro[3.4]octan-7-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 170720353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).