ethyl 4-(2-methylbut-3-yn-2-ylamino)-4-oxobutanoate

C11H17NO3 — CID 2060325

IUPACethyl 4-(2-methylbut-3-yn-2-ylamino)-4-oxobutanoate
SMILESC#CC(C)(C)NC(=O)CCC(=O)OCC
InChIInChI=1S/C11H17NO3/c1-5-11(3,4)12-9(13)7-8-10(14)15-6-2/h1H,6-8H2,2-4H3,(H,12,13)
InChIKeyTYIWCBMCBMHHNC-UHFFFAOYSA-N
MW211.26 g/mol
LogP0.86
Rot. Bonds5

About ethyl 4-(2-methylbut-3-yn-2-ylamino)-4-oxobutanoate

ethyl 4-(2-methylbut-3-yn-2-ylamino)-4-oxobutanoate (PubChem CID 2060325) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is ethyl 4-(2-methylbut-3-yn-2-ylamino)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(2-methylbut-3-yn-2-ylamino)-4-oxobutanoate
PubChem CID2060325
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Nameethyl 4-(2-methylbut-3-yn-2-ylamino)-4-oxobutanoate
SMILESC#CC(C)(C)NC(=O)CCC(=O)OCC
InChIInChI=1S/C11H17NO3/c1-5-11(3,4)12-9(13)7-8-10(14)15-6-2/h1H,6-8H2,2-4H3,(H,12,13)
InChIKeyTYIWCBMCBMHHNC-UHFFFAOYSA-N
XLogP0.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methylbut-3-yn-2-ylamino)-4-oxobutanoate?
The IUPAC name of ethyl 4-(2-methylbut-3-yn-2-ylamino)-4-oxobutanoate (CID 2060325) is ethyl 4-(2-methylbut-3-yn-2-ylamino)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(2-methylbut-3-yn-2-ylamino)-4-oxobutanoate?
The canonical SMILES for ethyl 4-(2-methylbut-3-yn-2-ylamino)-4-oxobutanoate is C#CC(C)(C)NC(=O)CCC(=O)OCC.
What is the InChIKey of ethyl 4-(2-methylbut-3-yn-2-ylamino)-4-oxobutanoate?
The InChIKey is TYIWCBMCBMHHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-5-11(3,4)12-9(13)7-8-10(14)15-6-2/h1H,6-8H2,2-4H3,(H,12,13).
What are the key properties of ethyl 4-(2-methylbut-3-yn-2-ylamino)-4-oxobutanoate?
ethyl 4-(2-methylbut-3-yn-2-ylamino)-4-oxobutanoate has a molecular weight of 211.26 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methylbut-3-yn-2-ylamino)-4-oxobutanoate is sourced from PubChem (CID 2060325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).