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

C14H19F3N2O4 — CID 170720504

IUPACethyl 2-(3-ethyl-3-methoxyazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1nc(N2CC(CC)(OC)C2)oc1CC(F)(F)F
InChIInChI=1S/C14H19F3N2O4/c1-4-13(21-3)7-19(8-13)12-18-10(11(20)22-5-2)9(23-12)6-14(15,16)17/h4-8H2,1-3H3
InChIKeyNEKKOIXQHAEONH-UHFFFAOYSA-N
MW336.31 g/mol
LogP2.57
Rot. Bonds6

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

ethyl 2-(3-ethyl-3-methoxyazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate (PubChem CID 170720504) has the molecular formula C14H19F3N2O4 and a molecular weight of 336.31 g/mol. Its IUPAC name is ethyl 2-(3-ethyl-3-methoxyazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-ethyl-3-methoxyazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate
PubChem CID170720504
Molecular FormulaC14H19F3N2O4
Molecular Weight336.31 g/mol
Exact Mass336.13
IUPAC Nameethyl 2-(3-ethyl-3-methoxyazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1nc(N2CC(CC)(OC)C2)oc1CC(F)(F)F
InChIInChI=1S/C14H19F3N2O4/c1-4-13(21-3)7-19(8-13)12-18-10(11(20)22-5-2)9(23-12)6-14(15,16)17/h4-8H2,1-3H3
InChIKeyNEKKOIXQHAEONH-UHFFFAOYSA-N
XLogP2.57
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-(3-ethyl-3-methoxyazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate with MolForge

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Related Compounds

Ethyl 2-amino-5-(2-fluoroethyl)-1,3-oxazole-4-carboxylate
CID 170720274
Ethyl 2-amino-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate
CID 170720307
Ethyl 2-(2-oxa-7-azaspiro[3.4]octan-7-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate
CID 170720353
Ethyl 2-(3-methoxy-3-methylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate
CID 170720620
Ethyl 2-pyrrolidin-1-yl-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate
CID 170720729
Ethyl 2-(3,3-diethylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate
CID 170720755
Ethyl 5-ethyl-2-(3-ethyl-3-methoxyazetidin-1-yl)-1,3-oxazole-4-carboxylate
CID 170720222
Ethyl 2-(3,3-diethylazetidin-1-yl)-5-ethyl-1,3-oxazole-4-carboxylate
CID 170720303
Ethyl 2-(3,3-diethylazetidin-1-yl)-5-methyl-1,3-oxazole-4-carboxylate
CID 170720440
Ethyl 5-ethyl-2-(3-methoxy-3-methylazetidin-1-yl)-1,3-oxazole-4-carboxylate
CID 170720459
Ethane;ethyl 5-ethyl-2-(3-methoxy-3-methylazetidin-1-yl)-1,3-oxazole-4-carboxylate
CID 170720519

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-ethyl-3-methoxyazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 2-(3-ethyl-3-methoxyazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate (CID 170720504) is ethyl 2-(3-ethyl-3-methoxyazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(3-ethyl-3-methoxyazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 2-(3-ethyl-3-methoxyazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate is CCOC(=O)c1nc(N2CC(CC)(OC)C2)oc1CC(F)(F)F.
What is the InChIKey of ethyl 2-(3-ethyl-3-methoxyazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate?
The InChIKey is NEKKOIXQHAEONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O4/c1-4-13(21-3)7-19(8-13)12-18-10(11(20)22-5-2)9(23-12)6-14(15,16)17/h4-8H2,1-3H3.
What are the key properties of ethyl 2-(3-ethyl-3-methoxyazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate?
ethyl 2-(3-ethyl-3-methoxyazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate has a molecular weight of 336.31 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-ethyl-3-methoxyazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 170720504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).