ethyl 4-[oxan-4-yl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate

C13H20F3NO4 — CID 71796093

IUPACethyl 4-[oxan-4-yl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(CC(F)(F)F)C1CCOCC1
InChIInChI=1S/C13H20F3NO4/c1-2-21-12(19)4-3-11(18)17(9-13(14,15)16)10-5-7-20-8-6-10/h10H,2-9H2,1H3
InChIKeyUJJVCSQOCGNERQ-UHFFFAOYSA-N
MW311.30 g/mol
LogP1.90
Rot. Bonds6

About ethyl 4-[oxan-4-yl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate

ethyl 4-[oxan-4-yl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate (PubChem CID 71796093) has the molecular formula C13H20F3NO4 and a molecular weight of 311.30 g/mol. Its IUPAC name is ethyl 4-[oxan-4-yl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[oxan-4-yl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate
PubChem CID71796093
Molecular FormulaC13H20F3NO4
Molecular Weight311.30 g/mol
Exact Mass311.13
IUPAC Nameethyl 4-[oxan-4-yl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(CC(F)(F)F)C1CCOCC1
InChIInChI=1S/C13H20F3NO4/c1-2-21-12(19)4-3-11(18)17(9-13(14,15)16)10-5-7-20-8-6-10/h10H,2-9H2,1H3
InChIKeyUJJVCSQOCGNERQ-UHFFFAOYSA-N
XLogP1.90
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[oxan-4-yl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[oxan-4-yl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate (CID 71796093) is ethyl 4-[oxan-4-yl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[oxan-4-yl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[oxan-4-yl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate is CCOC(=O)CCC(=O)N(CC(F)(F)F)C1CCOCC1.
What is the InChIKey of ethyl 4-[oxan-4-yl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate?
The InChIKey is UJJVCSQOCGNERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO4/c1-2-21-12(19)4-3-11(18)17(9-13(14,15)16)10-5-7-20-8-6-10/h10H,2-9H2,1H3.
What are the key properties of ethyl 4-[oxan-4-yl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate?
ethyl 4-[oxan-4-yl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate has a molecular weight of 311.30 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[oxan-4-yl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate is sourced from PubChem (CID 71796093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).