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

C11H17NO3 — CID 42645907

IUPACtert-butyl 2-methyl-4-oxo-2,3-dihydropyridine-1-carboxylate
SMILESCC1CC(=O)C=CN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H17NO3/c1-8-7-9(13)5-6-12(8)10(14)15-11(2,3)4/h5-6,8H,7H2,1-4H3
InChIKeyVFVRJHBRAWHZHL-UHFFFAOYSA-N
MW211.26 g/mol
LogP2.10
Rot. Bonds

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

tert-butyl 2-methyl-4-oxo-2,3-dihydropyridine-1-carboxylate (PubChem CID 42645907) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is tert-butyl 2-methyl-4-oxo-2,3-dihydropyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-4-oxo-2,3-dihydropyridine-1-carboxylate
PubChem CID42645907
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Nametert-butyl 2-methyl-4-oxo-2,3-dihydropyridine-1-carboxylate
SMILESCC1CC(=O)C=CN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H17NO3/c1-8-7-9(13)5-6-12(8)10(14)15-11(2,3)4/h5-6,8H,7H2,1-4H3
InChIKeyVFVRJHBRAWHZHL-UHFFFAOYSA-N
XLogP2.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-4-oxo-2,3-dihydropyridine-1-carboxylate?
The IUPAC name of tert-butyl 2-methyl-4-oxo-2,3-dihydropyridine-1-carboxylate (CID 42645907) is tert-butyl 2-methyl-4-oxo-2,3-dihydropyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-4-oxo-2,3-dihydropyridine-1-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-4-oxo-2,3-dihydropyridine-1-carboxylate is CC1CC(=O)C=CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methyl-4-oxo-2,3-dihydropyridine-1-carboxylate?
The InChIKey is VFVRJHBRAWHZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-8-7-9(13)5-6-12(8)10(14)15-11(2,3)4/h5-6,8H,7H2,1-4H3.
What are the key properties of tert-butyl 2-methyl-4-oxo-2,3-dihydropyridine-1-carboxylate?
tert-butyl 2-methyl-4-oxo-2,3-dihydropyridine-1-carboxylate has a molecular weight of 211.26 g/mol, XLogP of 2.10, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-4-oxo-2,3-dihydropyridine-1-carboxylate is sourced from PubChem (CID 42645907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).