methyl 4-(2,2-dimethylpropyl)-5-methyl-2-oxo-1H-pyridine-3-carboxylate

C13H19NO3 — CID 91294486

IUPACmethyl 4-(2,2-dimethylpropyl)-5-methyl-2-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1c(CC(C)(C)C)c(C)c[nH]c1=O
InChIInChI=1S/C13H19NO3/c1-8-7-14-11(15)10(12(16)17-5)9(8)6-13(2,3)4/h7H,6H2,1-5H3,(H,14,15)
InChIKeyKDSUUVNEMOFXEY-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.06
Rot. Bonds2

About methyl 4-(2,2-dimethylpropyl)-5-methyl-2-oxo-1H-pyridine-3-carboxylate

methyl 4-(2,2-dimethylpropyl)-5-methyl-2-oxo-1H-pyridine-3-carboxylate (PubChem CID 91294486) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is methyl 4-(2,2-dimethylpropyl)-5-methyl-2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,2-dimethylpropyl)-5-methyl-2-oxo-1H-pyridine-3-carboxylate
PubChem CID91294486
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Namemethyl 4-(2,2-dimethylpropyl)-5-methyl-2-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1c(CC(C)(C)C)c(C)c[nH]c1=O
InChIInChI=1S/C13H19NO3/c1-8-7-14-11(15)10(12(16)17-5)9(8)6-13(2,3)4/h7H,6H2,1-5H3,(H,14,15)
InChIKeyKDSUUVNEMOFXEY-UHFFFAOYSA-N
XLogP2.06
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,2-dimethylpropyl)-5-methyl-2-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 4-(2,2-dimethylpropyl)-5-methyl-2-oxo-1H-pyridine-3-carboxylate (CID 91294486) is methyl 4-(2,2-dimethylpropyl)-5-methyl-2-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(2,2-dimethylpropyl)-5-methyl-2-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 4-(2,2-dimethylpropyl)-5-methyl-2-oxo-1H-pyridine-3-carboxylate is COC(=O)c1c(CC(C)(C)C)c(C)c[nH]c1=O.
What is the InChIKey of methyl 4-(2,2-dimethylpropyl)-5-methyl-2-oxo-1H-pyridine-3-carboxylate?
The InChIKey is KDSUUVNEMOFXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-8-7-14-11(15)10(12(16)17-5)9(8)6-13(2,3)4/h7H,6H2,1-5H3,(H,14,15).
What are the key properties of methyl 4-(2,2-dimethylpropyl)-5-methyl-2-oxo-1H-pyridine-3-carboxylate?
methyl 4-(2,2-dimethylpropyl)-5-methyl-2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 237.30 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,2-dimethylpropyl)-5-methyl-2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 91294486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).