ethyl 4-(3-methylbut-2-enylamino)-4-oxobutanoate

C11H19NO3 — CID 103528159

IUPACethyl 4-(3-methylbut-2-enylamino)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NCC=C(C)C
InChIInChI=1S/C11H19NO3/c1-4-15-11(14)6-5-10(13)12-8-7-9(2)3/h7H,4-6,8H2,1-3H3,(H,12,13)
InChIKeyMGJGFVKCOLURDD-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.41
Rot. Bonds6

About ethyl 4-(3-methylbut-2-enylamino)-4-oxobutanoate

ethyl 4-(3-methylbut-2-enylamino)-4-oxobutanoate (PubChem CID 103528159) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is ethyl 4-(3-methylbut-2-enylamino)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(3-methylbut-2-enylamino)-4-oxobutanoate
PubChem CID103528159
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Nameethyl 4-(3-methylbut-2-enylamino)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NCC=C(C)C
InChIInChI=1S/C11H19NO3/c1-4-15-11(14)6-5-10(13)12-8-7-9(2)3/h7H,4-6,8H2,1-3H3,(H,12,13)
InChIKeyMGJGFVKCOLURDD-UHFFFAOYSA-N
XLogP1.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2-methylsulfanylethylamino)-4-oxobutanoate
CID 60637595
ethyl 4-oxo-4-[[3-oxo-3-(propylamino)propyl]amino]butanoate
CID 61149555
ethyl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate
CID 138741807
acetic acid;ethyl 4-oxopentanoate
CID 173361245
4-O-ethyl 1-O-methyl butanedioate
CID 522068
ethyl (4Z,8Z,12Z,16Z,20Z,24Z,28Z,32Z,36Z,40Z,44Z,48E,52E)-5,9,13,17,21,25,29,33,37,41,45,49,53,57-tetradecamethyloctapentaconta-4,8,12,16,20,24,28,32,36,40,44,48,52,56-tetradecaenoate
CID 11491628
ethyl 4-(2-methoxypropylamino)-4-oxobutanoate
CID 102694605
5-[(4-ethoxy-4-oxobutyl)amino]-5-oxopentanoic acid
CID 64576360
ethyl 4-oxo-4-(pent-3-ynylamino)butanoate
CID 104581218
ethyl 4-(2-methylsulfanylpropylamino)-4-oxobutanoate
CID 115759444
ethyl 3-(3-methylbut-2-enylselanyl)propanoate
CID 101039943
ethyl 4-(pentanoylamino)butanoate
CID 60654722

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-methylbut-2-enylamino)-4-oxobutanoate?
The IUPAC name of ethyl 4-(3-methylbut-2-enylamino)-4-oxobutanoate (CID 103528159) is ethyl 4-(3-methylbut-2-enylamino)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(3-methylbut-2-enylamino)-4-oxobutanoate?
The canonical SMILES for ethyl 4-(3-methylbut-2-enylamino)-4-oxobutanoate is CCOC(=O)CCC(=O)NCC=C(C)C.
What is the InChIKey of ethyl 4-(3-methylbut-2-enylamino)-4-oxobutanoate?
The InChIKey is MGJGFVKCOLURDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-4-15-11(14)6-5-10(13)12-8-7-9(2)3/h7H,4-6,8H2,1-3H3,(H,12,13).
What are the key properties of ethyl 4-(3-methylbut-2-enylamino)-4-oxobutanoate?
ethyl 4-(3-methylbut-2-enylamino)-4-oxobutanoate has a molecular weight of 213.28 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-methylbut-2-enylamino)-4-oxobutanoate is sourced from PubChem (CID 103528159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).