ethyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate

C12H21NO3 — CID 91698354

IUPACethyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate
SMILESCCOC(=O)C(NC(=O)C=C(C)C)C(C)C
InChIInChI=1S/C12H21NO3/c1-6-16-12(15)11(9(4)5)13-10(14)7-8(2)3/h7,9,11H,6H2,1-5H3,(H,13,14)
InChIKeyTVLWZBOYAZKPOJ-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.66
Rot. Bonds5

About ethyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate

ethyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate (PubChem CID 91698354) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is ethyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate
PubChem CID91698354
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nameethyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate
SMILESCCOC(=O)C(NC(=O)C=C(C)C)C(C)C
InChIInChI=1S/C12H21NO3/c1-6-16-12(15)11(9(4)5)13-10(14)7-8(2)3/h7,9,11H,6H2,1-5H3,(H,13,14)
InChIKeyTVLWZBOYAZKPOJ-UHFFFAOYSA-N
XLogP1.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate?
The IUPAC name of ethyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate (CID 91698354) is ethyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate.
What is the SMILES notation for ethyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate?
The canonical SMILES for ethyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate is CCOC(=O)C(NC(=O)C=C(C)C)C(C)C.
What is the InChIKey of ethyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate?
The InChIKey is TVLWZBOYAZKPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-6-16-12(15)11(9(4)5)13-10(14)7-8(2)3/h7,9,11H,6H2,1-5H3,(H,13,14).
What are the key properties of ethyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate?
ethyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate has a molecular weight of 227.30 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate is sourced from PubChem (CID 91698354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).