ethyl 4-oxo-4-(pent-3-ynylamino)butanoate

C11H17NO3 — CID 104581218

IUPACethyl 4-oxo-4-(pent-3-ynylamino)butanoate
SMILESCC#CCCNC(=O)CCC(=O)OCC
InChIInChI=1S/C11H17NO3/c1-3-5-6-9-12-10(13)7-8-11(14)15-4-2/h4,6-9H2,1-2H3,(H,12,13)
InChIKeyBYDKIGMXUBKRNA-UHFFFAOYSA-N
MW211.26 g/mol
LogP0.86
Rot. Bonds6

About ethyl 4-oxo-4-(pent-3-ynylamino)butanoate

ethyl 4-oxo-4-(pent-3-ynylamino)butanoate (PubChem CID 104581218) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is ethyl 4-oxo-4-(pent-3-ynylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-oxo-4-(pent-3-ynylamino)butanoate
PubChem CID104581218
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Nameethyl 4-oxo-4-(pent-3-ynylamino)butanoate
SMILESCC#CCCNC(=O)CCC(=O)OCC
InChIInChI=1S/C11H17NO3/c1-3-5-6-9-12-10(13)7-8-11(14)15-4-2/h4,6-9H2,1-2H3,(H,12,13)
InChIKeyBYDKIGMXUBKRNA-UHFFFAOYSA-N
XLogP0.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-N-pent-3-ynylpropanamide
CID 115977143
ethyl 4-oxo-4-[[3-oxo-3-(propylamino)propyl]amino]butanoate
CID 61149555
ethyl 4-(2-methylsulfanylethylamino)-4-oxobutanoate
CID 60637595
ethyl 4-[2-[ethyl(propyl)amino]ethylamino]-4-oxobutanoate
CID 113247689
2-chloro-N-pent-3-ynylacetamide
CID 116643290
ethyl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate
CID 138741807
ethyl 4-[3-(diethylamino)propylamino]-4-oxobutanoate
CID 60638277
ethyl 5-(butanoylamino)pentanoate
CID 131842627
ethyl 4-(pentanoylamino)butanoate
CID 60654722
ethyl 4-oxo-4-[(3-oxo-3-piperidin-1-ylpropyl)amino]butanoate
CID 115583830
ethyl 4-(hept-6-ynoylamino)butanoate
CID 103907596
ethyl 4-[2-(2,2-difluoroethoxy)ethylamino]-4-oxobutanoate
CID 103082388

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4-(pent-3-ynylamino)butanoate?
The IUPAC name of ethyl 4-oxo-4-(pent-3-ynylamino)butanoate (CID 104581218) is ethyl 4-oxo-4-(pent-3-ynylamino)butanoate.
What is the SMILES notation for ethyl 4-oxo-4-(pent-3-ynylamino)butanoate?
The canonical SMILES for ethyl 4-oxo-4-(pent-3-ynylamino)butanoate is CC#CCCNC(=O)CCC(=O)OCC.
What is the InChIKey of ethyl 4-oxo-4-(pent-3-ynylamino)butanoate?
The InChIKey is BYDKIGMXUBKRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-3-5-6-9-12-10(13)7-8-11(14)15-4-2/h4,6-9H2,1-2H3,(H,12,13).
What are the key properties of ethyl 4-oxo-4-(pent-3-ynylamino)butanoate?
ethyl 4-oxo-4-(pent-3-ynylamino)butanoate has a molecular weight of 211.26 g/mol, XLogP of 0.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4-(pent-3-ynylamino)butanoate is sourced from PubChem (CID 104581218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).