methyl (2E)-3-oxo-2-(1,4,4-trimethylpyrrolidin-2-ylidene)propanoate

C11H17NO3 — CID 11063727

IUPACmethyl (2E)-3-oxo-2-(1,4,4-trimethylpyrrolidin-2-ylidene)propanoate
SMILESCOC(=O)/C(C=O)=C1\CC(C)(C)CN1C
InChIInChI=1S/C11H17NO3/c1-11(2)5-9(12(3)7-11)8(6-13)10(14)15-4/h6H,5,7H2,1-4H3/b9-8+
InChIKeyLLVKIYICJQJOKK-CMDGGOBGSA-N
MW211.26 g/mol
LogP0.97
Rot. Bonds2

About methyl (2E)-3-oxo-2-(1,4,4-trimethylpyrrolidin-2-ylidene)propanoate

methyl (2E)-3-oxo-2-(1,4,4-trimethylpyrrolidin-2-ylidene)propanoate (PubChem CID 11063727) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is methyl (2E)-3-oxo-2-(1,4,4-trimethylpyrrolidin-2-ylidene)propanoate.

Molecular Properties

Compound Namemethyl (2E)-3-oxo-2-(1,4,4-trimethylpyrrolidin-2-ylidene)propanoate
PubChem CID11063727
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Namemethyl (2E)-3-oxo-2-(1,4,4-trimethylpyrrolidin-2-ylidene)propanoate
SMILESCOC(=O)/C(C=O)=C1\CC(C)(C)CN1C
InChIInChI=1S/C11H17NO3/c1-11(2)5-9(12(3)7-11)8(6-13)10(14)15-4/h6H,5,7H2,1-4H3/b9-8+
InChIKeyLLVKIYICJQJOKK-CMDGGOBGSA-N
XLogP0.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-3-oxo-2-(1,4,4-trimethylpyrrolidin-2-ylidene)propanoate?
The IUPAC name of methyl (2E)-3-oxo-2-(1,4,4-trimethylpyrrolidin-2-ylidene)propanoate (CID 11063727) is methyl (2E)-3-oxo-2-(1,4,4-trimethylpyrrolidin-2-ylidene)propanoate.
What is the SMILES notation for methyl (2E)-3-oxo-2-(1,4,4-trimethylpyrrolidin-2-ylidene)propanoate?
The canonical SMILES for methyl (2E)-3-oxo-2-(1,4,4-trimethylpyrrolidin-2-ylidene)propanoate is COC(=O)/C(C=O)=C1\CC(C)(C)CN1C.
What is the InChIKey of methyl (2E)-3-oxo-2-(1,4,4-trimethylpyrrolidin-2-ylidene)propanoate?
The InChIKey is LLVKIYICJQJOKK-CMDGGOBGSA-N. The full InChI is InChI=1S/C11H17NO3/c1-11(2)5-9(12(3)7-11)8(6-13)10(14)15-4/h6H,5,7H2,1-4H3/b9-8+.
What are the key properties of methyl (2E)-3-oxo-2-(1,4,4-trimethylpyrrolidin-2-ylidene)propanoate?
methyl (2E)-3-oxo-2-(1,4,4-trimethylpyrrolidin-2-ylidene)propanoate has a molecular weight of 211.26 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-3-oxo-2-(1,4,4-trimethylpyrrolidin-2-ylidene)propanoate is sourced from PubChem (CID 11063727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).