methyl 3-methyl-2-(6-methyl-3-pyridinyl)butanoate

C12H17NO2 — CID 63158206

IUPACmethyl 3-methyl-2-(6-methyl-3-pyridinyl)butanoate
SMILESCOC(=O)C(c1ccc(C)nc1)C(C)C
InChIInChI=1S/C12H17NO2/c1-8(2)11(12(14)15-4)10-6-5-9(3)13-7-10/h5-8,11H,1-4H3
InChIKeyCSAHQDQKWSDEEY-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.30
Rot. Bonds3

About methyl 3-methyl-2-(6-methyl-3-pyridinyl)butanoate

methyl 3-methyl-2-(6-methyl-3-pyridinyl)butanoate (PubChem CID 63158206) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is methyl 3-methyl-2-(6-methyl-3-pyridinyl)butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-(6-methyl-3-pyridinyl)butanoate
PubChem CID63158206
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Namemethyl 3-methyl-2-(6-methyl-3-pyridinyl)butanoate
SMILESCOC(=O)C(c1ccc(C)nc1)C(C)C
InChIInChI=1S/C12H17NO2/c1-8(2)11(12(14)15-4)10-6-5-9(3)13-7-10/h5-8,11H,1-4H3
InChIKeyCSAHQDQKWSDEEY-UHFFFAOYSA-N
XLogP2.30
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-(6-methyl-3-pyridinyl)butanoate?
The IUPAC name of methyl 3-methyl-2-(6-methyl-3-pyridinyl)butanoate (CID 63158206) is methyl 3-methyl-2-(6-methyl-3-pyridinyl)butanoate.
What is the SMILES notation for methyl 3-methyl-2-(6-methyl-3-pyridinyl)butanoate?
The canonical SMILES for methyl 3-methyl-2-(6-methyl-3-pyridinyl)butanoate is COC(=O)C(c1ccc(C)nc1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-(6-methyl-3-pyridinyl)butanoate?
The InChIKey is CSAHQDQKWSDEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-8(2)11(12(14)15-4)10-6-5-9(3)13-7-10/h5-8,11H,1-4H3.
What are the key properties of methyl 3-methyl-2-(6-methyl-3-pyridinyl)butanoate?
methyl 3-methyl-2-(6-methyl-3-pyridinyl)butanoate has a molecular weight of 207.27 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-(6-methyl-3-pyridinyl)butanoate is sourced from PubChem (CID 63158206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).