ethyl 6-(2-hydroxypropyl)-1,6-dimethyl-2,5-dihydropyridine-2-carboxylate

C13H23NO3 — CID 70227904

IUPACethyl 6-(2-hydroxypropyl)-1,6-dimethyl-2,5-dihydropyridine-2-carboxylate
SMILESCCOC(=O)C1C=CCC(C)(CC(C)O)N1C
InChIInChI=1S/C13H23NO3/c1-5-17-12(16)11-7-6-8-13(3,14(11)4)9-10(2)15/h6-7,10-11,15H,5,8-9H2,1-4H3
InChIKeyKMIORRISRQROCT-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.34
Rot. Bonds4

About ethyl 6-(2-hydroxypropyl)-1,6-dimethyl-2,5-dihydropyridine-2-carboxylate

ethyl 6-(2-hydroxypropyl)-1,6-dimethyl-2,5-dihydropyridine-2-carboxylate (PubChem CID 70227904) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is ethyl 6-(2-hydroxypropyl)-1,6-dimethyl-2,5-dihydropyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2-hydroxypropyl)-1,6-dimethyl-2,5-dihydropyridine-2-carboxylate
PubChem CID70227904
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nameethyl 6-(2-hydroxypropyl)-1,6-dimethyl-2,5-dihydropyridine-2-carboxylate
SMILESCCOC(=O)C1C=CCC(C)(CC(C)O)N1C
InChIInChI=1S/C13H23NO3/c1-5-17-12(16)11-7-6-8-13(3,14(11)4)9-10(2)15/h6-7,10-11,15H,5,8-9H2,1-4H3
InChIKeyKMIORRISRQROCT-UHFFFAOYSA-N
XLogP1.34
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-hydroxypropyl)-1,6-dimethyl-2,5-dihydropyridine-2-carboxylate?
The IUPAC name of ethyl 6-(2-hydroxypropyl)-1,6-dimethyl-2,5-dihydropyridine-2-carboxylate (CID 70227904) is ethyl 6-(2-hydroxypropyl)-1,6-dimethyl-2,5-dihydropyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-(2-hydroxypropyl)-1,6-dimethyl-2,5-dihydropyridine-2-carboxylate?
The canonical SMILES for ethyl 6-(2-hydroxypropyl)-1,6-dimethyl-2,5-dihydropyridine-2-carboxylate is CCOC(=O)C1C=CCC(C)(CC(C)O)N1C.
What is the InChIKey of ethyl 6-(2-hydroxypropyl)-1,6-dimethyl-2,5-dihydropyridine-2-carboxylate?
The InChIKey is KMIORRISRQROCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-5-17-12(16)11-7-6-8-13(3,14(11)4)9-10(2)15/h6-7,10-11,15H,5,8-9H2,1-4H3.
What are the key properties of ethyl 6-(2-hydroxypropyl)-1,6-dimethyl-2,5-dihydropyridine-2-carboxylate?
ethyl 6-(2-hydroxypropyl)-1,6-dimethyl-2,5-dihydropyridine-2-carboxylate has a molecular weight of 241.33 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2-hydroxypropyl)-1,6-dimethyl-2,5-dihydropyridine-2-carboxylate is sourced from PubChem (CID 70227904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).