ethyl 2-[[(3-ethoxy-3-oxopropanoyl)-methylamino]methyl]-4,4,4-trifluorobutanoate

C13H20F3NO5 — CID 162686857

IUPACethyl 2-[[(3-ethoxy-3-oxopropanoyl)-methylamino]methyl]-4,4,4-trifluorobutanoate
SMILESCCOC(=O)CC(=O)N(C)CC(CC(F)(F)F)C(=O)OCC
InChIInChI=1S/C13H20F3NO5/c1-4-21-11(19)6-10(18)17(3)8-9(7-13(14,15)16)12(20)22-5-2/h9H,4-8H2,1-3H3
InChIKeyFLQIFWRBNZYWRB-UHFFFAOYSA-N
MW327.30 g/mol
LogP1.53
Rot. Bonds8

About ethyl 2-[[(3-ethoxy-3-oxopropanoyl)-methylamino]methyl]-4,4,4-trifluorobutanoate

ethyl 2-[[(3-ethoxy-3-oxopropanoyl)-methylamino]methyl]-4,4,4-trifluorobutanoate (PubChem CID 162686857) has the molecular formula C13H20F3NO5 and a molecular weight of 327.30 g/mol. Its IUPAC name is ethyl 2-[[(3-ethoxy-3-oxopropanoyl)-methylamino]methyl]-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Nameethyl 2-[[(3-ethoxy-3-oxopropanoyl)-methylamino]methyl]-4,4,4-trifluorobutanoate
PubChem CID162686857
Molecular FormulaC13H20F3NO5
Molecular Weight327.30 g/mol
Exact Mass327.13
IUPAC Nameethyl 2-[[(3-ethoxy-3-oxopropanoyl)-methylamino]methyl]-4,4,4-trifluorobutanoate
SMILESCCOC(=O)CC(=O)N(C)CC(CC(F)(F)F)C(=O)OCC
InChIInChI=1S/C13H20F3NO5/c1-4-21-11(19)6-10(18)17(3)8-9(7-13(14,15)16)12(20)22-5-2/h9H,4-8H2,1-3H3
InChIKeyFLQIFWRBNZYWRB-UHFFFAOYSA-N
XLogP1.53
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(3-ethoxy-3-oxopropanoyl)-methylamino]methyl]-4,4,4-trifluorobutanoate?
The IUPAC name of ethyl 2-[[(3-ethoxy-3-oxopropanoyl)-methylamino]methyl]-4,4,4-trifluorobutanoate (CID 162686857) is ethyl 2-[[(3-ethoxy-3-oxopropanoyl)-methylamino]methyl]-4,4,4-trifluorobutanoate.
What is the SMILES notation for ethyl 2-[[(3-ethoxy-3-oxopropanoyl)-methylamino]methyl]-4,4,4-trifluorobutanoate?
The canonical SMILES for ethyl 2-[[(3-ethoxy-3-oxopropanoyl)-methylamino]methyl]-4,4,4-trifluorobutanoate is CCOC(=O)CC(=O)N(C)CC(CC(F)(F)F)C(=O)OCC.
What is the InChIKey of ethyl 2-[[(3-ethoxy-3-oxopropanoyl)-methylamino]methyl]-4,4,4-trifluorobutanoate?
The InChIKey is FLQIFWRBNZYWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO5/c1-4-21-11(19)6-10(18)17(3)8-9(7-13(14,15)16)12(20)22-5-2/h9H,4-8H2,1-3H3.
What are the key properties of ethyl 2-[[(3-ethoxy-3-oxopropanoyl)-methylamino]methyl]-4,4,4-trifluorobutanoate?
ethyl 2-[[(3-ethoxy-3-oxopropanoyl)-methylamino]methyl]-4,4,4-trifluorobutanoate has a molecular weight of 327.30 g/mol, XLogP of 1.53, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(3-ethoxy-3-oxopropanoyl)-methylamino]methyl]-4,4,4-trifluorobutanoate is sourced from PubChem (CID 162686857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).