methyl 6-(2-methylpropanoyl)-2,3-dihydropyridine-5-carboxylate

C11H15NO3 — CID 170077213

IUPACmethyl 6-(2-methylpropanoyl)-2,3-dihydropyridine-5-carboxylate
SMILESCOC(=O)C1=CCCN=C1C(=O)C(C)C
InChIInChI=1S/C11H15NO3/c1-7(2)10(13)9-8(11(14)15-3)5-4-6-12-9/h5,7H,4,6H2,1-3H3
InChIKeyDYLGEVZWCQEVBD-UHFFFAOYSA-N
MW209.24 g/mol
LogP1.16
Rot. Bonds3

About methyl 6-(2-methylpropanoyl)-2,3-dihydropyridine-5-carboxylate

methyl 6-(2-methylpropanoyl)-2,3-dihydropyridine-5-carboxylate (PubChem CID 170077213) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is methyl 6-(2-methylpropanoyl)-2,3-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2-methylpropanoyl)-2,3-dihydropyridine-5-carboxylate
PubChem CID170077213
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Namemethyl 6-(2-methylpropanoyl)-2,3-dihydropyridine-5-carboxylate
SMILESCOC(=O)C1=CCCN=C1C(=O)C(C)C
InChIInChI=1S/C11H15NO3/c1-7(2)10(13)9-8(11(14)15-3)5-4-6-12-9/h5,7H,4,6H2,1-3H3
InChIKeyDYLGEVZWCQEVBD-UHFFFAOYSA-N
XLogP1.16
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(2-methylpropanoyl)-2,3-dihydropyridine-5-carboxylate?
The IUPAC name of methyl 6-(2-methylpropanoyl)-2,3-dihydropyridine-5-carboxylate (CID 170077213) is methyl 6-(2-methylpropanoyl)-2,3-dihydropyridine-5-carboxylate.
What is the SMILES notation for methyl 6-(2-methylpropanoyl)-2,3-dihydropyridine-5-carboxylate?
The canonical SMILES for methyl 6-(2-methylpropanoyl)-2,3-dihydropyridine-5-carboxylate is COC(=O)C1=CCCN=C1C(=O)C(C)C.
What is the InChIKey of methyl 6-(2-methylpropanoyl)-2,3-dihydropyridine-5-carboxylate?
The InChIKey is DYLGEVZWCQEVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-7(2)10(13)9-8(11(14)15-3)5-4-6-12-9/h5,7H,4,6H2,1-3H3.
What are the key properties of methyl 6-(2-methylpropanoyl)-2,3-dihydropyridine-5-carboxylate?
methyl 6-(2-methylpropanoyl)-2,3-dihydropyridine-5-carboxylate has a molecular weight of 209.24 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2-methylpropanoyl)-2,3-dihydropyridine-5-carboxylate is sourced from PubChem (CID 170077213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).