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

C13H17NO4 — CID 14178171

IUPACethyl 3-acetyloxy-3-(6-methyl-3-pyridinyl)propanoate
SMILESCCOC(=O)CC(OC(C)=O)c1ccc(C)nc1
InChIInChI=1S/C13H17NO4/c1-4-17-13(16)7-12(18-10(3)15)11-6-5-9(2)14-8-11/h5-6,8,12H,4,7H2,1-3H3
InChIKeySGKWKNBYFFLUKR-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.95
Rot. Bonds5

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

ethyl 3-acetyloxy-3-(6-methyl-3-pyridinyl)propanoate (PubChem CID 14178171) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is ethyl 3-acetyloxy-3-(6-methyl-3-pyridinyl)propanoate.

Molecular Properties

Compound Nameethyl 3-acetyloxy-3-(6-methyl-3-pyridinyl)propanoate
PubChem CID14178171
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Nameethyl 3-acetyloxy-3-(6-methyl-3-pyridinyl)propanoate
SMILESCCOC(=O)CC(OC(C)=O)c1ccc(C)nc1
InChIInChI=1S/C13H17NO4/c1-4-17-13(16)7-12(18-10(3)15)11-6-5-9(2)14-8-11/h5-6,8,12H,4,7H2,1-3H3
InChIKeySGKWKNBYFFLUKR-UHFFFAOYSA-N
XLogP1.95
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetyloxy-3-(6-methyl-3-pyridinyl)propanoate?
The IUPAC name of ethyl 3-acetyloxy-3-(6-methyl-3-pyridinyl)propanoate (CID 14178171) is ethyl 3-acetyloxy-3-(6-methyl-3-pyridinyl)propanoate.
What is the SMILES notation for ethyl 3-acetyloxy-3-(6-methyl-3-pyridinyl)propanoate?
The canonical SMILES for ethyl 3-acetyloxy-3-(6-methyl-3-pyridinyl)propanoate is CCOC(=O)CC(OC(C)=O)c1ccc(C)nc1.
What is the InChIKey of ethyl 3-acetyloxy-3-(6-methyl-3-pyridinyl)propanoate?
The InChIKey is SGKWKNBYFFLUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-4-17-13(16)7-12(18-10(3)15)11-6-5-9(2)14-8-11/h5-6,8,12H,4,7H2,1-3H3.
What are the key properties of ethyl 3-acetyloxy-3-(6-methyl-3-pyridinyl)propanoate?
ethyl 3-acetyloxy-3-(6-methyl-3-pyridinyl)propanoate has a molecular weight of 251.28 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetyloxy-3-(6-methyl-3-pyridinyl)propanoate is sourced from PubChem (CID 14178171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).