methyl 2-ethyl-4-(3-methyl-2-oxo-1-pyridinyl)but-2-enoate

C13H17NO3 — CID 77101290

IUPACmethyl 2-ethyl-4-(3-methyl-2-oxo-1-pyridinyl)but-2-enoate
SMILESCCC(=CCn1cccc(C)c1=O)C(=O)OC
InChIInChI=1S/C13H17NO3/c1-4-11(13(16)17-3)7-9-14-8-5-6-10(2)12(14)15/h5-8H,4,9H2,1-3H3
InChIKeyMPRYIGWGUFHKGB-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.67
Rot. Bonds4

About methyl 2-ethyl-4-(3-methyl-2-oxo-1-pyridinyl)but-2-enoate

methyl 2-ethyl-4-(3-methyl-2-oxo-1-pyridinyl)but-2-enoate (PubChem CID 77101290) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is methyl 2-ethyl-4-(3-methyl-2-oxo-1-pyridinyl)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-(3-methyl-2-oxo-1-pyridinyl)but-2-enoate
PubChem CID77101290
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namemethyl 2-ethyl-4-(3-methyl-2-oxo-1-pyridinyl)but-2-enoate
SMILESCCC(=CCn1cccc(C)c1=O)C(=O)OC
InChIInChI=1S/C13H17NO3/c1-4-11(13(16)17-3)7-9-14-8-5-6-10(2)12(14)15/h5-8H,4,9H2,1-3H3
InChIKeyMPRYIGWGUFHKGB-UHFFFAOYSA-N
XLogP1.67
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl 2-ethyl-4-(3-methyl-2-oxo-1-pyridinyl)but-2-enoate?
The IUPAC name of methyl 2-ethyl-4-(3-methyl-2-oxo-1-pyridinyl)but-2-enoate (CID 77101290) is methyl 2-ethyl-4-(3-methyl-2-oxo-1-pyridinyl)but-2-enoate.
What is the SMILES notation for methyl 2-ethyl-4-(3-methyl-2-oxo-1-pyridinyl)but-2-enoate?
The canonical SMILES for methyl 2-ethyl-4-(3-methyl-2-oxo-1-pyridinyl)but-2-enoate is CCC(=CCn1cccc(C)c1=O)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-(3-methyl-2-oxo-1-pyridinyl)but-2-enoate?
The InChIKey is MPRYIGWGUFHKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-4-11(13(16)17-3)7-9-14-8-5-6-10(2)12(14)15/h5-8H,4,9H2,1-3H3.
What are the key properties of methyl 2-ethyl-4-(3-methyl-2-oxo-1-pyridinyl)but-2-enoate?
methyl 2-ethyl-4-(3-methyl-2-oxo-1-pyridinyl)but-2-enoate has a molecular weight of 235.28 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-(3-methyl-2-oxo-1-pyridinyl)but-2-enoate is sourced from PubChem (CID 77101290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).