tert-butyl (E)-3-(1-methyl-6-oxo-3-pyridinyl)prop-2-enoate

C13H17NO3 — CID 139262463

IUPACtert-butyl (E)-3-(1-methyl-6-oxo-3-pyridinyl)prop-2-enoate
SMILESCn1cc(/C=C/C(=O)OC(C)(C)C)ccc1=O
InChIInChI=1S/C13H17NO3/c1-13(2,3)17-12(16)8-6-10-5-7-11(15)14(4)9-10/h5-9H,1-4H3/b8-6+
InChIKeyUGOLOEIAUPQCHH-SOFGYWHQSA-N
MW235.28 g/mol
LogP1.74
Rot. Bonds2

About tert-butyl (E)-3-(1-methyl-6-oxo-3-pyridinyl)prop-2-enoate

tert-butyl (E)-3-(1-methyl-6-oxo-3-pyridinyl)prop-2-enoate (PubChem CID 139262463) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is tert-butyl (E)-3-(1-methyl-6-oxo-3-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-(1-methyl-6-oxo-3-pyridinyl)prop-2-enoate
PubChem CID139262463
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Nametert-butyl (E)-3-(1-methyl-6-oxo-3-pyridinyl)prop-2-enoate
SMILESCn1cc(/C=C/C(=O)OC(C)(C)C)ccc1=O
InChIInChI=1S/C13H17NO3/c1-13(2,3)17-12(16)8-6-10-5-7-11(15)14(4)9-10/h5-9H,1-4H3/b8-6+
InChIKeyUGOLOEIAUPQCHH-SOFGYWHQSA-N
XLogP1.74
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.74
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 tert-butyl (E)-3-(1-methyl-6-oxo-3-pyridinyl)prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-(1-methyl-6-oxo-3-pyridinyl)prop-2-enoate (CID 139262463) is tert-butyl (E)-3-(1-methyl-6-oxo-3-pyridinyl)prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-(1-methyl-6-oxo-3-pyridinyl)prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-(1-methyl-6-oxo-3-pyridinyl)prop-2-enoate is Cn1cc(/C=C/C(=O)OC(C)(C)C)ccc1=O.
What is the InChIKey of tert-butyl (E)-3-(1-methyl-6-oxo-3-pyridinyl)prop-2-enoate?
The InChIKey is UGOLOEIAUPQCHH-SOFGYWHQSA-N. The full InChI is InChI=1S/C13H17NO3/c1-13(2,3)17-12(16)8-6-10-5-7-11(15)14(4)9-10/h5-9H,1-4H3/b8-6+.
What are the key properties of tert-butyl (E)-3-(1-methyl-6-oxo-3-pyridinyl)prop-2-enoate?
tert-butyl (E)-3-(1-methyl-6-oxo-3-pyridinyl)prop-2-enoate has a molecular weight of 235.28 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-(1-methyl-6-oxo-3-pyridinyl)prop-2-enoate is sourced from PubChem (CID 139262463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).