(2-methyl-2,3-dihydro-1,4-dioxin-5-yl)methyl 1-methyl-4H-pyridine-3-carboxylate

C13H17NO4 — CID 155378273

IUPAC(2-methyl-2,3-dihydro-1,4-dioxin-5-yl)methyl 1-methyl-4H-pyridine-3-carboxylate
SMILESCC1COC(COC(=O)C2=CN(C)C=CC2)=CO1
InChIInChI=1S/C13H17NO4/c1-10-7-17-12(8-16-10)9-18-13(15)11-4-3-5-14(2)6-11/h3,5-6,8,10H,4,7,9H2,1-2H3
InChIKeyCWCUGLDHRIDLOT-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.54
Rot. Bonds3

About (2-methyl-2,3-dihydro-1,4-dioxin-5-yl)methyl 1-methyl-4H-pyridine-3-carboxylate

(2-methyl-2,3-dihydro-1,4-dioxin-5-yl)methyl 1-methyl-4H-pyridine-3-carboxylate (PubChem CID 155378273) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (2-methyl-2,3-dihydro-1,4-dioxin-5-yl)methyl 1-methyl-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Name(2-methyl-2,3-dihydro-1,4-dioxin-5-yl)methyl 1-methyl-4H-pyridine-3-carboxylate
PubChem CID155378273
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(2-methyl-2,3-dihydro-1,4-dioxin-5-yl)methyl 1-methyl-4H-pyridine-3-carboxylate
SMILESCC1COC(COC(=O)C2=CN(C)C=CC2)=CO1
InChIInChI=1S/C13H17NO4/c1-10-7-17-12(8-16-10)9-18-13(15)11-4-3-5-14(2)6-11/h3,5-6,8,10H,4,7,9H2,1-2H3
InChIKeyCWCUGLDHRIDLOT-UHFFFAOYSA-N
XLogP1.54
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-2,3-dihydro-1,4-dioxin-5-yl)methyl 1-methyl-4H-pyridine-3-carboxylate?
The IUPAC name of (2-methyl-2,3-dihydro-1,4-dioxin-5-yl)methyl 1-methyl-4H-pyridine-3-carboxylate (CID 155378273) is (2-methyl-2,3-dihydro-1,4-dioxin-5-yl)methyl 1-methyl-4H-pyridine-3-carboxylate.
What is the SMILES notation for (2-methyl-2,3-dihydro-1,4-dioxin-5-yl)methyl 1-methyl-4H-pyridine-3-carboxylate?
The canonical SMILES for (2-methyl-2,3-dihydro-1,4-dioxin-5-yl)methyl 1-methyl-4H-pyridine-3-carboxylate is CC1COC(COC(=O)C2=CN(C)C=CC2)=CO1.
What is the InChIKey of (2-methyl-2,3-dihydro-1,4-dioxin-5-yl)methyl 1-methyl-4H-pyridine-3-carboxylate?
The InChIKey is CWCUGLDHRIDLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-10-7-17-12(8-16-10)9-18-13(15)11-4-3-5-14(2)6-11/h3,5-6,8,10H,4,7,9H2,1-2H3.
What are the key properties of (2-methyl-2,3-dihydro-1,4-dioxin-5-yl)methyl 1-methyl-4H-pyridine-3-carboxylate?
(2-methyl-2,3-dihydro-1,4-dioxin-5-yl)methyl 1-methyl-4H-pyridine-3-carboxylate has a molecular weight of 251.28 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2,3-dihydro-1,4-dioxin-5-yl)methyl 1-methyl-4H-pyridine-3-carboxylate is sourced from PubChem (CID 155378273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).