ethyl 3-hydroxy-3-(trifluoromethyl)-2,3a,4,5,6,7-hexahydro-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate

C11H16F3NO4 — CID 3762735

IUPACethyl 3-hydroxy-3-(trifluoromethyl)-2,3a,4,5,6,7-hexahydro-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate
SMILESCCOC(=O)C1ON2CCCCC2C1(O)C(F)(F)F
InChIInChI=1S/C11H16F3NO4/c1-2-18-9(16)8-10(17,11(12,13)14)7-5-3-4-6-15(7)19-8/h7-8,17H,2-6H2,1H3
InChIKeyRPWHQXMROMNIFP-UHFFFAOYSA-N
MW283.25 g/mol
LogP1.01
Rot. Bonds2

About ethyl 3-hydroxy-3-(trifluoromethyl)-2,3a,4,5,6,7-hexahydro-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate

ethyl 3-hydroxy-3-(trifluoromethyl)-2,3a,4,5,6,7-hexahydro-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate (PubChem CID 3762735) has the molecular formula C11H16F3NO4 and a molecular weight of 283.25 g/mol. Its IUPAC name is ethyl 3-hydroxy-3-(trifluoromethyl)-2,3a,4,5,6,7-hexahydro-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-hydroxy-3-(trifluoromethyl)-2,3a,4,5,6,7-hexahydro-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate
PubChem CID3762735
Molecular FormulaC11H16F3NO4
Molecular Weight283.25 g/mol
Exact Mass283.10
IUPAC Nameethyl 3-hydroxy-3-(trifluoromethyl)-2,3a,4,5,6,7-hexahydro-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate
SMILESCCOC(=O)C1ON2CCCCC2C1(O)C(F)(F)F
InChIInChI=1S/C11H16F3NO4/c1-2-18-9(16)8-10(17,11(12,13)14)7-5-3-4-6-15(7)19-8/h7-8,17H,2-6H2,1H3
InChIKeyRPWHQXMROMNIFP-UHFFFAOYSA-N
XLogP1.01
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-hydroxy-3-(trifluoromethyl)-2,3a,4,5,6,7-hexahydro-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate with MolForge

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Related Compounds

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ethyl (1R,2S,8aS)-1-amino-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-3-(trifluoromethyl)-2,3a,4,5,6,7-hexahydro-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate?
The IUPAC name of ethyl 3-hydroxy-3-(trifluoromethyl)-2,3a,4,5,6,7-hexahydro-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate (CID 3762735) is ethyl 3-hydroxy-3-(trifluoromethyl)-2,3a,4,5,6,7-hexahydro-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-hydroxy-3-(trifluoromethyl)-2,3a,4,5,6,7-hexahydro-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-hydroxy-3-(trifluoromethyl)-2,3a,4,5,6,7-hexahydro-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate is CCOC(=O)C1ON2CCCCC2C1(O)C(F)(F)F.
What is the InChIKey of ethyl 3-hydroxy-3-(trifluoromethyl)-2,3a,4,5,6,7-hexahydro-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate?
The InChIKey is RPWHQXMROMNIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO4/c1-2-18-9(16)8-10(17,11(12,13)14)7-5-3-4-6-15(7)19-8/h7-8,17H,2-6H2,1H3.
What are the key properties of ethyl 3-hydroxy-3-(trifluoromethyl)-2,3a,4,5,6,7-hexahydro-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate?
ethyl 3-hydroxy-3-(trifluoromethyl)-2,3a,4,5,6,7-hexahydro-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate has a molecular weight of 283.25 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-3-(trifluoromethyl)-2,3a,4,5,6,7-hexahydro-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate is sourced from PubChem (CID 3762735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).