ethyl 3-tert-butyl-4-(trifluoromethyl)-4,5-dihydro-1,2-oxazole-5-carboxylate

C11H16F3NO3 — CID 167362784

IUPACethyl 3-tert-butyl-4-(trifluoromethyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)C1ON=C(C(C)(C)C)C1C(F)(F)F
InChIInChI=1S/C11H16F3NO3/c1-5-17-9(16)7-6(11(12,13)14)8(15-18-7)10(2,3)4/h6-7H,5H2,1-4H3
InChIKeyKWTMGHXCWZUHDW-UHFFFAOYSA-N
MW267.25 g/mol
LogP2.53
Rot. Bonds2

About ethyl 3-tert-butyl-4-(trifluoromethyl)-4,5-dihydro-1,2-oxazole-5-carboxylate

ethyl 3-tert-butyl-4-(trifluoromethyl)-4,5-dihydro-1,2-oxazole-5-carboxylate (PubChem CID 167362784) has the molecular formula C11H16F3NO3 and a molecular weight of 267.25 g/mol. Its IUPAC name is ethyl 3-tert-butyl-4-(trifluoromethyl)-4,5-dihydro-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-tert-butyl-4-(trifluoromethyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
PubChem CID167362784
Molecular FormulaC11H16F3NO3
Molecular Weight267.25 g/mol
Exact Mass267.11
IUPAC Nameethyl 3-tert-butyl-4-(trifluoromethyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)C1ON=C(C(C)(C)C)C1C(F)(F)F
InChIInChI=1S/C11H16F3NO3/c1-5-17-9(16)7-6(11(12,13)14)8(15-18-7)10(2,3)4/h6-7H,5H2,1-4H3
InChIKeyKWTMGHXCWZUHDW-UHFFFAOYSA-N
XLogP2.53
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-tert-butyl-4-(trifluoromethyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl 3-tert-butyl-4-(trifluoromethyl)-4,5-dihydro-1,2-oxazole-5-carboxylate (CID 167362784) is ethyl 3-tert-butyl-4-(trifluoromethyl)-4,5-dihydro-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 3-tert-butyl-4-(trifluoromethyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl 3-tert-butyl-4-(trifluoromethyl)-4,5-dihydro-1,2-oxazole-5-carboxylate is CCOC(=O)C1ON=C(C(C)(C)C)C1C(F)(F)F.
What is the InChIKey of ethyl 3-tert-butyl-4-(trifluoromethyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The InChIKey is KWTMGHXCWZUHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO3/c1-5-17-9(16)7-6(11(12,13)14)8(15-18-7)10(2,3)4/h6-7H,5H2,1-4H3.
What are the key properties of ethyl 3-tert-butyl-4-(trifluoromethyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
ethyl 3-tert-butyl-4-(trifluoromethyl)-4,5-dihydro-1,2-oxazole-5-carboxylate has a molecular weight of 267.25 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-tert-butyl-4-(trifluoromethyl)-4,5-dihydro-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 167362784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).