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

C13H21F2NO5 — CID 162686853

IUPACethyl 2-[[(3-ethoxy-3-oxopropanoyl)-methylamino]methyl]-4,4-difluorobutanoate
SMILESCCOC(=O)CC(=O)N(C)CC(CC(F)F)C(=O)OCC
InChIInChI=1S/C13H21F2NO5/c1-4-20-12(18)7-11(17)16(3)8-9(6-10(14)15)13(19)21-5-2/h9-10H,4-8H2,1-3H3
InChIKeyHOQJAYDOFZSMCD-UHFFFAOYSA-N
MW309.31 g/mol
LogP1.23
Rot. Bonds9

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

ethyl 2-[[(3-ethoxy-3-oxopropanoyl)-methylamino]methyl]-4,4-difluorobutanoate (PubChem CID 162686853) has the molecular formula C13H21F2NO5 and a molecular weight of 309.31 g/mol. Its IUPAC name is ethyl 2-[[(3-ethoxy-3-oxopropanoyl)-methylamino]methyl]-4,4-difluorobutanoate.

Molecular Properties

Compound Nameethyl 2-[[(3-ethoxy-3-oxopropanoyl)-methylamino]methyl]-4,4-difluorobutanoate
PubChem CID162686853
Molecular FormulaC13H21F2NO5
Molecular Weight309.31 g/mol
Exact Mass309.14
IUPAC Nameethyl 2-[[(3-ethoxy-3-oxopropanoyl)-methylamino]methyl]-4,4-difluorobutanoate
SMILESCCOC(=O)CC(=O)N(C)CC(CC(F)F)C(=O)OCC
InChIInChI=1S/C13H21F2NO5/c1-4-20-12(18)7-11(17)16(3)8-9(6-10(14)15)13(19)21-5-2/h9-10H,4-8H2,1-3H3
InChIKeyHOQJAYDOFZSMCD-UHFFFAOYSA-N
XLogP1.23
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 51.23
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-difluorobutanoate?
The IUPAC name of ethyl 2-[[(3-ethoxy-3-oxopropanoyl)-methylamino]methyl]-4,4-difluorobutanoate (CID 162686853) is ethyl 2-[[(3-ethoxy-3-oxopropanoyl)-methylamino]methyl]-4,4-difluorobutanoate.
What is the SMILES notation for ethyl 2-[[(3-ethoxy-3-oxopropanoyl)-methylamino]methyl]-4,4-difluorobutanoate?
The canonical SMILES for ethyl 2-[[(3-ethoxy-3-oxopropanoyl)-methylamino]methyl]-4,4-difluorobutanoate is CCOC(=O)CC(=O)N(C)CC(CC(F)F)C(=O)OCC.
What is the InChIKey of ethyl 2-[[(3-ethoxy-3-oxopropanoyl)-methylamino]methyl]-4,4-difluorobutanoate?
The InChIKey is HOQJAYDOFZSMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2NO5/c1-4-20-12(18)7-11(17)16(3)8-9(6-10(14)15)13(19)21-5-2/h9-10H,4-8H2,1-3H3.
What are the key properties of ethyl 2-[[(3-ethoxy-3-oxopropanoyl)-methylamino]methyl]-4,4-difluorobutanoate?
ethyl 2-[[(3-ethoxy-3-oxopropanoyl)-methylamino]methyl]-4,4-difluorobutanoate has a molecular weight of 309.31 g/mol, XLogP of 1.23, 9 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-difluorobutanoate is sourced from PubChem (CID 162686853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).