[3-acetyloxy-2-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-4-pyridinyl]methyl acetate

C16H23NO5 — CID 122642382

IUPAC[3-acetyloxy-2-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-4-pyridinyl]methyl acetate
SMILESCC(=O)OCc1c(COC(C)(C)C)cnc(C)c1OC(C)=O
InChIInChI=1S/C16H23NO5/c1-10-15(22-12(3)19)14(9-20-11(2)18)13(7-17-10)8-21-16(4,5)6/h7H,8-9H2,1-6H3
InChIKeyFQVZFHVDNFFLNR-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.69
Rot. Bonds5

About [3-acetyloxy-2-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-4-pyridinyl]methyl acetate

[3-acetyloxy-2-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-4-pyridinyl]methyl acetate (PubChem CID 122642382) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is [3-acetyloxy-2-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-4-pyridinyl]methyl acetate.

Molecular Properties

Compound Name[3-acetyloxy-2-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-4-pyridinyl]methyl acetate
PubChem CID122642382
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name[3-acetyloxy-2-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-4-pyridinyl]methyl acetate
SMILESCC(=O)OCc1c(COC(C)(C)C)cnc(C)c1OC(C)=O
InChIInChI=1S/C16H23NO5/c1-10-15(22-12(3)19)14(9-20-11(2)18)13(7-17-10)8-21-16(4,5)6/h7H,8-9H2,1-6H3
InChIKeyFQVZFHVDNFFLNR-UHFFFAOYSA-N
XLogP2.69
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3-acetyloxy-2-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-4-pyridinyl]methyl acetate 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 [3-acetyloxy-2-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-4-pyridinyl]methyl acetate?
The IUPAC name of [3-acetyloxy-2-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-4-pyridinyl]methyl acetate (CID 122642382) is [3-acetyloxy-2-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-4-pyridinyl]methyl acetate.
What is the SMILES notation for [3-acetyloxy-2-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-4-pyridinyl]methyl acetate?
The canonical SMILES for [3-acetyloxy-2-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-4-pyridinyl]methyl acetate is CC(=O)OCc1c(COC(C)(C)C)cnc(C)c1OC(C)=O.
What is the InChIKey of [3-acetyloxy-2-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-4-pyridinyl]methyl acetate?
The InChIKey is FQVZFHVDNFFLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5/c1-10-15(22-12(3)19)14(9-20-11(2)18)13(7-17-10)8-21-16(4,5)6/h7H,8-9H2,1-6H3.
What are the key properties of [3-acetyloxy-2-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-4-pyridinyl]methyl acetate?
[3-acetyloxy-2-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-4-pyridinyl]methyl acetate has a molecular weight of 309.36 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-2-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-4-pyridinyl]methyl acetate is sourced from PubChem (CID 122642382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).