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

C8H12F3NO3 — CID 63333365

IUPACmethyl 3-(2,2,2-trifluoroethylamino)oxolane-3-carboxylate
SMILESCOC(=O)C1(NCC(F)(F)F)CCOC1
InChIInChI=1S/C8H12F3NO3/c1-14-6(13)7(2-3-15-5-7)12-4-8(9,10)11/h12H,2-5H2,1H3
InChIKeyDOAIWNPXVYYOBS-UHFFFAOYSA-N
MW227.18 g/mol
LogP0.47
Rot. Bonds3

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

methyl 3-(2,2,2-trifluoroethylamino)oxolane-3-carboxylate (PubChem CID 63333365) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is methyl 3-(2,2,2-trifluoroethylamino)oxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,2,2-trifluoroethylamino)oxolane-3-carboxylate
PubChem CID63333365
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Namemethyl 3-(2,2,2-trifluoroethylamino)oxolane-3-carboxylate
SMILESCOC(=O)C1(NCC(F)(F)F)CCOC1
InChIInChI=1S/C8H12F3NO3/c1-14-6(13)7(2-3-15-5-7)12-4-8(9,10)11/h12H,2-5H2,1H3
InChIKeyDOAIWNPXVYYOBS-UHFFFAOYSA-N
XLogP0.47
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,2,2-trifluoroethylamino)oxolane-3-carboxylate?
The IUPAC name of methyl 3-(2,2,2-trifluoroethylamino)oxolane-3-carboxylate (CID 63333365) is methyl 3-(2,2,2-trifluoroethylamino)oxolane-3-carboxylate.
What is the SMILES notation for methyl 3-(2,2,2-trifluoroethylamino)oxolane-3-carboxylate?
The canonical SMILES for methyl 3-(2,2,2-trifluoroethylamino)oxolane-3-carboxylate is COC(=O)C1(NCC(F)(F)F)CCOC1.
What is the InChIKey of methyl 3-(2,2,2-trifluoroethylamino)oxolane-3-carboxylate?
The InChIKey is DOAIWNPXVYYOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3/c1-14-6(13)7(2-3-15-5-7)12-4-8(9,10)11/h12H,2-5H2,1H3.
What are the key properties of methyl 3-(2,2,2-trifluoroethylamino)oxolane-3-carboxylate?
methyl 3-(2,2,2-trifluoroethylamino)oxolane-3-carboxylate has a molecular weight of 227.18 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,2,2-trifluoroethylamino)oxolane-3-carboxylate is sourced from PubChem (CID 63333365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).