ethyl 4-[3-(2,2-difluoroethoxy)propanoylamino]butanoate

C11H19F2NO4 — CID 103209827

IUPACethyl 4-[3-(2,2-difluoroethoxy)propanoylamino]butanoate
SMILESCCOC(=O)CCCNC(=O)CCOCC(F)F
InChIInChI=1S/C11H19F2NO4/c1-2-18-11(16)4-3-6-14-10(15)5-7-17-8-9(12)13/h9H,2-8H2,1H3,(H,14,15)
InChIKeyDXZVNXKZWZAJDB-UHFFFAOYSA-N
MW267.27 g/mol
LogP1.12
Rot. Bonds10

About ethyl 4-[3-(2,2-difluoroethoxy)propanoylamino]butanoate

ethyl 4-[3-(2,2-difluoroethoxy)propanoylamino]butanoate (PubChem CID 103209827) has the molecular formula C11H19F2NO4 and a molecular weight of 267.27 g/mol. Its IUPAC name is ethyl 4-[3-(2,2-difluoroethoxy)propanoylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[3-(2,2-difluoroethoxy)propanoylamino]butanoate
PubChem CID103209827
Molecular FormulaC11H19F2NO4
Molecular Weight267.27 g/mol
Exact Mass267.13
IUPAC Nameethyl 4-[3-(2,2-difluoroethoxy)propanoylamino]butanoate
SMILESCCOC(=O)CCCNC(=O)CCOCC(F)F
InChIInChI=1S/C11H19F2NO4/c1-2-18-11(16)4-3-6-14-10(15)5-7-17-8-9(12)13/h9H,2-8H2,1H3,(H,14,15)
InChIKeyDXZVNXKZWZAJDB-UHFFFAOYSA-N
XLogP1.12
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 51.12
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-[2-(2,2-difluoroethoxy)ethylamino]-4-oxobutanoate
CID 103082388
N-(5-aminopentyl)-3-(2,2-difluoroethoxy)propanamide
CID 103205484
N-(4-bromopentyl)-3-(2,2-difluoroethoxy)propanamide
CID 106131283
N-(4-chloropentyl)-3-(2,2-difluoroethoxy)propanamide
CID 106129994
ethyl 4-(pentanoylamino)butanoate
CID 60654722
6-[3-(2,2-difluoroethoxy)propanoylamino]hexanoic acid
CID 103205763
N-(5-chloropentyl)-3-(2,2-difluoroethoxy)propanamide
CID 107320973
ethyl 4-[4-(methylamino)butanoylamino]butanoate;hydrochloride
CID 119726258
5-[(4-ethoxy-4-oxobutyl)amino]-5-oxopentanoic acid
CID 64576360
3-(2,2-difluoroethoxy)-N-(2-sulfamoylethyl)propanamide
CID 103211673
ethyl 5-(butanoylamino)pentanoate
CID 131842627
N-but-3-ynyl-3-(2,2-difluoroethoxy)propanamide
CID 103211869

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2,2-difluoroethoxy)propanoylamino]butanoate?
The IUPAC name of ethyl 4-[3-(2,2-difluoroethoxy)propanoylamino]butanoate (CID 103209827) is ethyl 4-[3-(2,2-difluoroethoxy)propanoylamino]butanoate.
What is the SMILES notation for ethyl 4-[3-(2,2-difluoroethoxy)propanoylamino]butanoate?
The canonical SMILES for ethyl 4-[3-(2,2-difluoroethoxy)propanoylamino]butanoate is CCOC(=O)CCCNC(=O)CCOCC(F)F.
What is the InChIKey of ethyl 4-[3-(2,2-difluoroethoxy)propanoylamino]butanoate?
The InChIKey is DXZVNXKZWZAJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO4/c1-2-18-11(16)4-3-6-14-10(15)5-7-17-8-9(12)13/h9H,2-8H2,1H3,(H,14,15).
What are the key properties of ethyl 4-[3-(2,2-difluoroethoxy)propanoylamino]butanoate?
ethyl 4-[3-(2,2-difluoroethoxy)propanoylamino]butanoate has a molecular weight of 267.27 g/mol, XLogP of 1.12, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2,2-difluoroethoxy)propanoylamino]butanoate is sourced from PubChem (CID 103209827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).