ethyl 2-(3,3-diethylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate

C15H21F3N2O3 — CID 170720755

IUPACethyl 2-(3,3-diethylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1nc(N2CC(CC)(CC)C2)oc1CC(F)(F)F
InChIInChI=1S/C15H21F3N2O3/c1-4-14(5-2)8-20(9-14)13-19-11(12(21)22-6-3)10(23-13)7-15(16,17)18/h4-9H2,1-3H3
InChIKeySELHHGKHZCETJG-UHFFFAOYSA-N
MW334.34 g/mol
LogP3.58
Rot. Bonds6

About ethyl 2-(3,3-diethylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate

ethyl 2-(3,3-diethylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate (PubChem CID 170720755) has the molecular formula C15H21F3N2O3 and a molecular weight of 334.34 g/mol. Its IUPAC name is ethyl 2-(3,3-diethylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3,3-diethylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate
PubChem CID170720755
Molecular FormulaC15H21F3N2O3
Molecular Weight334.34 g/mol
Exact Mass334.15
IUPAC Nameethyl 2-(3,3-diethylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1nc(N2CC(CC)(CC)C2)oc1CC(F)(F)F
InChIInChI=1S/C15H21F3N2O3/c1-4-14(5-2)8-20(9-14)13-19-11(12(21)22-6-3)10(23-13)7-15(16,17)18/h4-9H2,1-3H3
InChIKeySELHHGKHZCETJG-UHFFFAOYSA-N
XLogP3.58
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,3-diethylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 2-(3,3-diethylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate (CID 170720755) is ethyl 2-(3,3-diethylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(3,3-diethylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 2-(3,3-diethylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate is CCOC(=O)c1nc(N2CC(CC)(CC)C2)oc1CC(F)(F)F.
What is the InChIKey of ethyl 2-(3,3-diethylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate?
The InChIKey is SELHHGKHZCETJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O3/c1-4-14(5-2)8-20(9-14)13-19-11(12(21)22-6-3)10(23-13)7-15(16,17)18/h4-9H2,1-3H3.
What are the key properties of ethyl 2-(3,3-diethylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate?
ethyl 2-(3,3-diethylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate has a molecular weight of 334.34 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,3-diethylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 170720755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).