acetyloxymethyl 1-methyl-4H-pyridine-3-carboxylate

C10H13NO4 — CID 89242353

IUPACacetyloxymethyl 1-methyl-4H-pyridine-3-carboxylate
SMILESCC(=O)OCOC(=O)C1=CN(C)C=CC1
InChIInChI=1S/C10H13NO4/c1-8(12)14-7-15-10(13)9-4-3-5-11(2)6-9/h3,5-6H,4,7H2,1-2H3
InChIKeyCNMFEMRZVGRKRI-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.78
Rot. Bonds3

About acetyloxymethyl 1-methyl-4H-pyridine-3-carboxylate

acetyloxymethyl 1-methyl-4H-pyridine-3-carboxylate (PubChem CID 89242353) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is acetyloxymethyl 1-methyl-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameacetyloxymethyl 1-methyl-4H-pyridine-3-carboxylate
PubChem CID89242353
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Nameacetyloxymethyl 1-methyl-4H-pyridine-3-carboxylate
SMILESCC(=O)OCOC(=O)C1=CN(C)C=CC1
InChIInChI=1S/C10H13NO4/c1-8(12)14-7-15-10(13)9-4-3-5-11(2)6-9/h3,5-6H,4,7H2,1-2H3
InChIKeyCNMFEMRZVGRKRI-UHFFFAOYSA-N
XLogP0.78
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze acetyloxymethyl 1-methyl-4H-pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl 1-methyl-4H-pyridine-3-carboxylate?
The IUPAC name of acetyloxymethyl 1-methyl-4H-pyridine-3-carboxylate (CID 89242353) is acetyloxymethyl 1-methyl-4H-pyridine-3-carboxylate.
What is the SMILES notation for acetyloxymethyl 1-methyl-4H-pyridine-3-carboxylate?
The canonical SMILES for acetyloxymethyl 1-methyl-4H-pyridine-3-carboxylate is CC(=O)OCOC(=O)C1=CN(C)C=CC1.
What is the InChIKey of acetyloxymethyl 1-methyl-4H-pyridine-3-carboxylate?
The InChIKey is CNMFEMRZVGRKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-8(12)14-7-15-10(13)9-4-3-5-11(2)6-9/h3,5-6H,4,7H2,1-2H3.
What are the key properties of acetyloxymethyl 1-methyl-4H-pyridine-3-carboxylate?
acetyloxymethyl 1-methyl-4H-pyridine-3-carboxylate has a molecular weight of 211.22 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl 1-methyl-4H-pyridine-3-carboxylate is sourced from PubChem (CID 89242353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).