ethyl 3-(2,2,2-trifluoroethylamino)oxolane-3-carboxylate

C9H14F3NO3 — CID 63333366

IUPACethyl 3-(2,2,2-trifluoroethylamino)oxolane-3-carboxylate
SMILESCCOC(=O)C1(NCC(F)(F)F)CCOC1
InChIInChI=1S/C9H14F3NO3/c1-2-16-7(14)8(3-4-15-6-8)13-5-9(10,11)12/h13H,2-6H2,1H3
InChIKeyHPJYXJUFDNYNQJ-UHFFFAOYSA-N
MW241.21 g/mol
LogP0.86
Rot. Bonds4

About ethyl 3-(2,2,2-trifluoroethylamino)oxolane-3-carboxylate

ethyl 3-(2,2,2-trifluoroethylamino)oxolane-3-carboxylate (PubChem CID 63333366) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is ethyl 3-(2,2,2-trifluoroethylamino)oxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2,2,2-trifluoroethylamino)oxolane-3-carboxylate
PubChem CID63333366
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Nameethyl 3-(2,2,2-trifluoroethylamino)oxolane-3-carboxylate
SMILESCCOC(=O)C1(NCC(F)(F)F)CCOC1
InChIInChI=1S/C9H14F3NO3/c1-2-16-7(14)8(3-4-15-6-8)13-5-9(10,11)12/h13H,2-6H2,1H3
InChIKeyHPJYXJUFDNYNQJ-UHFFFAOYSA-N
XLogP0.86
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 63335847
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CID 60997299
CID 61871155
CID 61871155
CID 61871357
CID 61871357
CID 61935935
CID 61935935
CID 61935936
CID 61935936
CID 61936137
CID 61936137
CID 61936138
CID 61936138
CID 61936341
CID 61936341
CID 61936342
CID 61936342
CID 61937777
CID 61937777

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,2,2-trifluoroethylamino)oxolane-3-carboxylate?
The IUPAC name of ethyl 3-(2,2,2-trifluoroethylamino)oxolane-3-carboxylate (CID 63333366) is ethyl 3-(2,2,2-trifluoroethylamino)oxolane-3-carboxylate.
What is the SMILES notation for ethyl 3-(2,2,2-trifluoroethylamino)oxolane-3-carboxylate?
The canonical SMILES for ethyl 3-(2,2,2-trifluoroethylamino)oxolane-3-carboxylate is CCOC(=O)C1(NCC(F)(F)F)CCOC1.
What is the InChIKey of ethyl 3-(2,2,2-trifluoroethylamino)oxolane-3-carboxylate?
The InChIKey is HPJYXJUFDNYNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-2-16-7(14)8(3-4-15-6-8)13-5-9(10,11)12/h13H,2-6H2,1H3.
What are the key properties of ethyl 3-(2,2,2-trifluoroethylamino)oxolane-3-carboxylate?
ethyl 3-(2,2,2-trifluoroethylamino)oxolane-3-carboxylate has a molecular weight of 241.21 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,2,2-trifluoroethylamino)oxolane-3-carboxylate is sourced from PubChem (CID 63333366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).