ethyl 4-[2-(2,2-difluoroethoxy)ethylamino]-4-oxobutanoate

C10H17F2NO4 — CID 103082388

IUPACethyl 4-[2-(2,2-difluoroethoxy)ethylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NCCOCC(F)F
InChIInChI=1S/C10H17F2NO4/c1-2-17-10(15)4-3-9(14)13-5-6-16-7-8(11)12/h8H,2-7H2,1H3,(H,13,14)
InChIKeyOFJJCQOGHKRZJF-UHFFFAOYSA-N
MW253.24 g/mol
LogP0.73
Rot. Bonds9

About ethyl 4-[2-(2,2-difluoroethoxy)ethylamino]-4-oxobutanoate

ethyl 4-[2-(2,2-difluoroethoxy)ethylamino]-4-oxobutanoate (PubChem CID 103082388) has the molecular formula C10H17F2NO4 and a molecular weight of 253.24 g/mol. Its IUPAC name is ethyl 4-[2-(2,2-difluoroethoxy)ethylamino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[2-(2,2-difluoroethoxy)ethylamino]-4-oxobutanoate
PubChem CID103082388
Molecular FormulaC10H17F2NO4
Molecular Weight253.24 g/mol
Exact Mass253.11
IUPAC Nameethyl 4-[2-(2,2-difluoroethoxy)ethylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NCCOCC(F)F
InChIInChI=1S/C10H17F2NO4/c1-2-17-10(15)4-3-9(14)13-5-6-16-7-8(11)12/h8H,2-7H2,1H3,(H,13,14)
InChIKeyOFJJCQOGHKRZJF-UHFFFAOYSA-N
XLogP0.73
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.24
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[3-(2,2-difluoroethoxy)propanoylamino]butanoate
CID 103209827
ethyl 4-[2-[2-(butan-2-ylamino)ethoxy]ethylamino]-4-oxobutanoate
CID 176964187
N-[2-(2,2-difluoroethoxy)ethyl]-2-methoxyacetamide
CID 103082376
ethyl 4-oxo-4-[[3-oxo-3-(propylamino)propyl]amino]butanoate
CID 61149555
1-[2-(2,2-difluoroethoxy)ethyl]-3-propylurea
CID 103082293
ethyl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate
CID 138741807
ethyl 4-(2-methylsulfanylethylamino)-4-oxobutanoate
CID 60637595
ethyl 2-(2,2-difluoroethoxy)acetate
CID 82005115
ethyl 4-(2-cyclopentyloxyethylamino)-4-oxobutanoate
CID 61150779
1-butyl-3-[2-(2,2-difluoroethoxy)ethyl]urea
CID 103082291
3-(2,2-difluoroethoxy)-N-(2-sulfamoylethyl)propanamide
CID 103211673
N-(5-aminopentyl)-3-(2,2-difluoroethoxy)propanamide
CID 103205484

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2,2-difluoroethoxy)ethylamino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[2-(2,2-difluoroethoxy)ethylamino]-4-oxobutanoate (CID 103082388) is ethyl 4-[2-(2,2-difluoroethoxy)ethylamino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[2-(2,2-difluoroethoxy)ethylamino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[2-(2,2-difluoroethoxy)ethylamino]-4-oxobutanoate is CCOC(=O)CCC(=O)NCCOCC(F)F.
What is the InChIKey of ethyl 4-[2-(2,2-difluoroethoxy)ethylamino]-4-oxobutanoate?
The InChIKey is OFJJCQOGHKRZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2NO4/c1-2-17-10(15)4-3-9(14)13-5-6-16-7-8(11)12/h8H,2-7H2,1H3,(H,13,14).
What are the key properties of ethyl 4-[2-(2,2-difluoroethoxy)ethylamino]-4-oxobutanoate?
ethyl 4-[2-(2,2-difluoroethoxy)ethylamino]-4-oxobutanoate has a molecular weight of 253.24 g/mol, XLogP of 0.73, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2,2-difluoroethoxy)ethylamino]-4-oxobutanoate is sourced from PubChem (CID 103082388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).