methyl 3-acetyloxy-3-(6-methyl-3-pyridinyl)propanoate

C12H15NO4 — CID 14178174

IUPACmethyl 3-acetyloxy-3-(6-methyl-3-pyridinyl)propanoate
SMILESCOC(=O)CC(OC(C)=O)c1ccc(C)nc1
InChIInChI=1S/C12H15NO4/c1-8-4-5-10(7-13-8)11(17-9(2)14)6-12(15)16-3/h4-5,7,11H,6H2,1-3H3
InChIKeyLQYIKASTJRKWHZ-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.56
Rot. Bonds4

About methyl 3-acetyloxy-3-(6-methyl-3-pyridinyl)propanoate

methyl 3-acetyloxy-3-(6-methyl-3-pyridinyl)propanoate (PubChem CID 14178174) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is methyl 3-acetyloxy-3-(6-methyl-3-pyridinyl)propanoate.

Molecular Properties

Compound Namemethyl 3-acetyloxy-3-(6-methyl-3-pyridinyl)propanoate
PubChem CID14178174
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Namemethyl 3-acetyloxy-3-(6-methyl-3-pyridinyl)propanoate
SMILESCOC(=O)CC(OC(C)=O)c1ccc(C)nc1
InChIInChI=1S/C12H15NO4/c1-8-4-5-10(7-13-8)11(17-9(2)14)6-12(15)16-3/h4-5,7,11H,6H2,1-3H3
InChIKeyLQYIKASTJRKWHZ-UHFFFAOYSA-N
XLogP1.56
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyloxy-3-(6-methyl-3-pyridinyl)propanoate?
The IUPAC name of methyl 3-acetyloxy-3-(6-methyl-3-pyridinyl)propanoate (CID 14178174) is methyl 3-acetyloxy-3-(6-methyl-3-pyridinyl)propanoate.
What is the SMILES notation for methyl 3-acetyloxy-3-(6-methyl-3-pyridinyl)propanoate?
The canonical SMILES for methyl 3-acetyloxy-3-(6-methyl-3-pyridinyl)propanoate is COC(=O)CC(OC(C)=O)c1ccc(C)nc1.
What is the InChIKey of methyl 3-acetyloxy-3-(6-methyl-3-pyridinyl)propanoate?
The InChIKey is LQYIKASTJRKWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-8-4-5-10(7-13-8)11(17-9(2)14)6-12(15)16-3/h4-5,7,11H,6H2,1-3H3.
What are the key properties of methyl 3-acetyloxy-3-(6-methyl-3-pyridinyl)propanoate?
methyl 3-acetyloxy-3-(6-methyl-3-pyridinyl)propanoate has a molecular weight of 237.25 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyloxy-3-(6-methyl-3-pyridinyl)propanoate is sourced from PubChem (CID 14178174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).