ethyl 2-methylidene-3-(propan-2-ylcarbamoyl)but-3-enoate

C11H17NO3 — CID 139878730

IUPACethyl 2-methylidene-3-(propan-2-ylcarbamoyl)but-3-enoate
SMILESC=C(C(=C)C(=O)OCC)C(=O)NC(C)C
InChIInChI=1S/C11H17NO3/c1-6-15-11(14)9(5)8(4)10(13)12-7(2)3/h7H,4-6H2,1-3H3,(H,12,13)
InChIKeyVIYAYSYBKZZFSL-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.19
Rot. Bonds5

About ethyl 2-methylidene-3-(propan-2-ylcarbamoyl)but-3-enoate

ethyl 2-methylidene-3-(propan-2-ylcarbamoyl)but-3-enoate (PubChem CID 139878730) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is ethyl 2-methylidene-3-(propan-2-ylcarbamoyl)but-3-enoate.

Molecular Properties

Compound Nameethyl 2-methylidene-3-(propan-2-ylcarbamoyl)but-3-enoate
PubChem CID139878730
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Nameethyl 2-methylidene-3-(propan-2-ylcarbamoyl)but-3-enoate
SMILESC=C(C(=C)C(=O)OCC)C(=O)NC(C)C
InChIInChI=1S/C11H17NO3/c1-6-15-11(14)9(5)8(4)10(13)12-7(2)3/h7H,4-6H2,1-3H3,(H,12,13)
InChIKeyVIYAYSYBKZZFSL-UHFFFAOYSA-N
XLogP1.19
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 ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-oxo-2-(propan-2-ylamino)acetate
CID 5001766
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CID 155375651
ethyl 2-(hydrazinecarbonyl)prop-2-enoate
CID 87480651
ethyl 2-butan-2-ylperoxycarbonylprop-2-enoate
CID 118588384
ethyl N-propan-2-ylcarbamate;hydrochloride
CID 23364233
butan-2-ol;ethyl 2-methylprop-2-enoate
CID 91162607
ethyl (3S)-3-hydroxy-2-methylidenebutanoate
CID 11094746
4-methyl-2-methylidene-3-oxo-N-propan-2-ylpent-4-enamide
CID 170550379
ethyl N-propan-2-ylcarbamate;propan-2-yl N-propan-2-ylcarbamate
CID 167448544
2-methoxy-N-propan-2-ylprop-2-enamide
CID 13399116
ethyl 2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetate
CID 155330526

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylidene-3-(propan-2-ylcarbamoyl)but-3-enoate?
The IUPAC name of ethyl 2-methylidene-3-(propan-2-ylcarbamoyl)but-3-enoate (CID 139878730) is ethyl 2-methylidene-3-(propan-2-ylcarbamoyl)but-3-enoate.
What is the SMILES notation for ethyl 2-methylidene-3-(propan-2-ylcarbamoyl)but-3-enoate?
The canonical SMILES for ethyl 2-methylidene-3-(propan-2-ylcarbamoyl)but-3-enoate is C=C(C(=C)C(=O)OCC)C(=O)NC(C)C.
What is the InChIKey of ethyl 2-methylidene-3-(propan-2-ylcarbamoyl)but-3-enoate?
The InChIKey is VIYAYSYBKZZFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-6-15-11(14)9(5)8(4)10(13)12-7(2)3/h7H,4-6H2,1-3H3,(H,12,13).
What are the key properties of ethyl 2-methylidene-3-(propan-2-ylcarbamoyl)but-3-enoate?
ethyl 2-methylidene-3-(propan-2-ylcarbamoyl)but-3-enoate has a molecular weight of 211.26 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylidene-3-(propan-2-ylcarbamoyl)but-3-enoate is sourced from PubChem (CID 139878730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).