tert-butyl 2-ethenyl-4-oxo-2,3-dihydropyridine-1-carboxylate

C12H17NO3 — CID 68939682

IUPACtert-butyl 2-ethenyl-4-oxo-2,3-dihydropyridine-1-carboxylate
SMILESC=CC1CC(=O)C=CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H17NO3/c1-5-9-8-10(14)6-7-13(9)11(15)16-12(2,3)4/h5-7,9H,1,8H2,2-4H3
InChIKeyMHDOIMODFMOZRP-UHFFFAOYSA-N
MW223.27 g/mol
LogP2.26
Rot. Bonds1

About tert-butyl 2-ethenyl-4-oxo-2,3-dihydropyridine-1-carboxylate

tert-butyl 2-ethenyl-4-oxo-2,3-dihydropyridine-1-carboxylate (PubChem CID 68939682) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is tert-butyl 2-ethenyl-4-oxo-2,3-dihydropyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-ethenyl-4-oxo-2,3-dihydropyridine-1-carboxylate
PubChem CID68939682
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Nametert-butyl 2-ethenyl-4-oxo-2,3-dihydropyridine-1-carboxylate
SMILESC=CC1CC(=O)C=CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H17NO3/c1-5-9-8-10(14)6-7-13(9)11(15)16-12(2,3)4/h5-7,9H,1,8H2,2-4H3
InChIKeyMHDOIMODFMOZRP-UHFFFAOYSA-N
XLogP2.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-Butyl 4-oxo-3,4-dihydropyridine-1(2H)-carboxylate
CID 22495568
2-ethyl-4-oxo-3,4-dihydro-2H-pyridine-1-carboxylic acid tert-butyl ester
CID 42645670
Tert-butyl 4-oxo-2-(trifluoromethyl)-2,3-dihydropyridine-1-carboxylate
CID 150528510
Tert-butyl 2-butyl-4-oxo-2,3-dihydropyridine-1-carboxylate
CID 42645668
tert-butyl (2R)-2-ethyl-4-oxo-2,3-dihydropyridine-1-carboxylate
CID 42645671
tert-butyl (2S)-2-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 97290247
ethyl (2S)-2-ethyl-4-oxo-2,3-dihydropyridine-1-carboxylate
CID 162419725
methyl (2S)-2-ethyl-4-oxo-2,3-dihydropyridine-1-carboxylate
CID 166446133
Ethyl 4-oxo-2-propan-2-yl-2,3-dihydropyridine-1-carboxylate
CID 121224594
2-methyl-4-oxo-3,4-dihydro-2H-pyridine-1-carboxylic acid methyl ester
CID 11137540
Tert-butyl 6-iodo-2-methyl-4-oxo-2,3-dihydropyridine-1-carboxylate
CID 11198502
Tert-butyl 4-oxo-2-prop-2-enyl-2,3-dihydropyridine-1-carboxylate
CID 11368382

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-ethenyl-4-oxo-2,3-dihydropyridine-1-carboxylate?
The IUPAC name of tert-butyl 2-ethenyl-4-oxo-2,3-dihydropyridine-1-carboxylate (CID 68939682) is tert-butyl 2-ethenyl-4-oxo-2,3-dihydropyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-ethenyl-4-oxo-2,3-dihydropyridine-1-carboxylate?
The canonical SMILES for tert-butyl 2-ethenyl-4-oxo-2,3-dihydropyridine-1-carboxylate is C=CC1CC(=O)C=CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-ethenyl-4-oxo-2,3-dihydropyridine-1-carboxylate?
The InChIKey is MHDOIMODFMOZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-5-9-8-10(14)6-7-13(9)11(15)16-12(2,3)4/h5-7,9H,1,8H2,2-4H3.
What are the key properties of tert-butyl 2-ethenyl-4-oxo-2,3-dihydropyridine-1-carboxylate?
tert-butyl 2-ethenyl-4-oxo-2,3-dihydropyridine-1-carboxylate has a molecular weight of 223.27 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-ethenyl-4-oxo-2,3-dihydropyridine-1-carboxylate is sourced from PubChem (CID 68939682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).