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

C13H17F3N2O4 — CID 170720620

IUPACethyl 2-(3-methoxy-3-methylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1nc(N2CC(C)(OC)C2)oc1CC(F)(F)F
InChIInChI=1S/C13H17F3N2O4/c1-4-21-10(19)9-8(5-13(14,15)16)22-11(17-9)18-6-12(2,7-18)20-3/h4-7H2,1-3H3
InChIKeyICAAGBCTQKERJK-UHFFFAOYSA-N
MW322.28 g/mol
LogP2.18
Rot. Bonds5

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

ethyl 2-(3-methoxy-3-methylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate (PubChem CID 170720620) has the molecular formula C13H17F3N2O4 and a molecular weight of 322.28 g/mol. Its IUPAC name is ethyl 2-(3-methoxy-3-methylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-methoxy-3-methylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate
PubChem CID170720620
Molecular FormulaC13H17F3N2O4
Molecular Weight322.28 g/mol
Exact Mass322.11
IUPAC Nameethyl 2-(3-methoxy-3-methylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1nc(N2CC(C)(OC)C2)oc1CC(F)(F)F
InChIInChI=1S/C13H17F3N2O4/c1-4-21-10(19)9-8(5-13(14,15)16)22-11(17-9)18-6-12(2,7-18)20-3/h4-7H2,1-3H3
InChIKeyICAAGBCTQKERJK-UHFFFAOYSA-N
XLogP2.18
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
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-(3-methoxy-3-methylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 2-(3-methoxy-3-methylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate (CID 170720620) is ethyl 2-(3-methoxy-3-methylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(3-methoxy-3-methylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 2-(3-methoxy-3-methylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate is CCOC(=O)c1nc(N2CC(C)(OC)C2)oc1CC(F)(F)F.
What is the InChIKey of ethyl 2-(3-methoxy-3-methylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate?
The InChIKey is ICAAGBCTQKERJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O4/c1-4-21-10(19)9-8(5-13(14,15)16)22-11(17-9)18-6-12(2,7-18)20-3/h4-7H2,1-3H3.
What are the key properties of ethyl 2-(3-methoxy-3-methylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate?
ethyl 2-(3-methoxy-3-methylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate has a molecular weight of 322.28 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methoxy-3-methylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 170720620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).