tert-butyl 4-oxo-2-prop-2-enyl-2,3-dihydropyridine-1-carboxylate

C13H19NO3 — CID 11368382

IUPACtert-butyl 4-oxo-2-prop-2-enyl-2,3-dihydropyridine-1-carboxylate
SMILESC=CCC1CC(=O)C=CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO3/c1-5-6-10-9-11(15)7-8-14(10)12(16)17-13(2,3)4/h5,7-8,10H,1,6,9H2,2-4H3
InChIKeyAZFOCWMTCVFHNH-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.65
Rot. Bonds2

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

tert-butyl 4-oxo-2-prop-2-enyl-2,3-dihydropyridine-1-carboxylate (PubChem CID 11368382) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is tert-butyl 4-oxo-2-prop-2-enyl-2,3-dihydropyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-oxo-2-prop-2-enyl-2,3-dihydropyridine-1-carboxylate
PubChem CID11368382
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Nametert-butyl 4-oxo-2-prop-2-enyl-2,3-dihydropyridine-1-carboxylate
SMILESC=CCC1CC(=O)C=CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO3/c1-5-6-10-9-11(15)7-8-14(10)12(16)17-13(2,3)4/h5,7-8,10H,1,6,9H2,2-4H3
InChIKeyAZFOCWMTCVFHNH-UHFFFAOYSA-N
XLogP2.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxo-2-prop-2-enyl-2,3-dihydropyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-oxo-2-prop-2-enyl-2,3-dihydropyridine-1-carboxylate (CID 11368382) is tert-butyl 4-oxo-2-prop-2-enyl-2,3-dihydropyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-oxo-2-prop-2-enyl-2,3-dihydropyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-oxo-2-prop-2-enyl-2,3-dihydropyridine-1-carboxylate is C=CCC1CC(=O)C=CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-oxo-2-prop-2-enyl-2,3-dihydropyridine-1-carboxylate?
The InChIKey is AZFOCWMTCVFHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-5-6-10-9-11(15)7-8-14(10)12(16)17-13(2,3)4/h5,7-8,10H,1,6,9H2,2-4H3.
What are the key properties of tert-butyl 4-oxo-2-prop-2-enyl-2,3-dihydropyridine-1-carboxylate?
tert-butyl 4-oxo-2-prop-2-enyl-2,3-dihydropyridine-1-carboxylate has a molecular weight of 237.30 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxo-2-prop-2-enyl-2,3-dihydropyridine-1-carboxylate is sourced from PubChem (CID 11368382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).