methyl 1-ethyl-3,6-dihydro-2H-pyridine-3-carboxylate

C9H15NO2 — CID 91025890

IUPACmethyl 1-ethyl-3,6-dihydro-2H-pyridine-3-carboxylate
SMILESCCN1CC=CC(C(=O)OC)C1
InChIInChI=1S/C9H15NO2/c1-3-10-6-4-5-8(7-10)9(11)12-2/h4-5,8H,3,6-7H2,1-2H3
InChIKeyQVVGKTVQCWBBBX-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.67
Rot. Bonds2

About methyl 1-ethyl-3,6-dihydro-2H-pyridine-3-carboxylate

methyl 1-ethyl-3,6-dihydro-2H-pyridine-3-carboxylate (PubChem CID 91025890) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is methyl 1-ethyl-3,6-dihydro-2H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethyl-3,6-dihydro-2H-pyridine-3-carboxylate
PubChem CID91025890
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Namemethyl 1-ethyl-3,6-dihydro-2H-pyridine-3-carboxylate
SMILESCCN1CC=CC(C(=O)OC)C1
InChIInChI=1S/C9H15NO2/c1-3-10-6-4-5-8(7-10)9(11)12-2/h4-5,8H,3,6-7H2,1-2H3
InChIKeyQVVGKTVQCWBBBX-UHFFFAOYSA-N
XLogP0.67
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 1,2,3,6-tetrahydropyridine-3-carboxylate
CID 14288721
1,1-Dimethyl-3-(propoxycarbonyl)-1,2,3,6-tetrahydropyridin-1-ium iodide
CID 24844775
Methyl 1-methyl-1,2,3,6-tetrahydropyridine-3-carboxylate
CID 10888134
Ethyl 1,2,3,6-tetrahydropyridine-3-carboxylate
CID 66973394
methyl (3S)-1-ethyl-4-fluoro-3-methyl-2,6-dihydropyridine-3-carboxylate
CID 171479063
Methyl tetrahydromethyl-nicotinate
CID 166174987
propyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-3-carboxylate
CID 24844776
ethyl 3-(3,6-dihydro-2H-pyridin-1-yl)propanoate;hydrobromide
CID 24199888
ethyl 3-(3,6-dihydro-2H-pyridin-1-yl)propanoate
CID 434370
1-methyl-3,6-dihydro-2H-pyridine-3-carboxylic acid
CID 13032587
1-tert-Butyl 3-methyl 2,3-dihydropyridine-1,3(6H)-dicarboxylate
CID 54119799
1-prop-2-enyl-3,6-dihydro-2H-pyridine-3-carboxylic acid
CID 67895063

Frequently Asked Questions

What is the IUPAC name of methyl 1-ethyl-3,6-dihydro-2H-pyridine-3-carboxylate?
The IUPAC name of methyl 1-ethyl-3,6-dihydro-2H-pyridine-3-carboxylate (CID 91025890) is methyl 1-ethyl-3,6-dihydro-2H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 1-ethyl-3,6-dihydro-2H-pyridine-3-carboxylate?
The canonical SMILES for methyl 1-ethyl-3,6-dihydro-2H-pyridine-3-carboxylate is CCN1CC=CC(C(=O)OC)C1.
What is the InChIKey of methyl 1-ethyl-3,6-dihydro-2H-pyridine-3-carboxylate?
The InChIKey is QVVGKTVQCWBBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-3-10-6-4-5-8(7-10)9(11)12-2/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of methyl 1-ethyl-3,6-dihydro-2H-pyridine-3-carboxylate?
methyl 1-ethyl-3,6-dihydro-2H-pyridine-3-carboxylate has a molecular weight of 169.22 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethyl-3,6-dihydro-2H-pyridine-3-carboxylate is sourced from PubChem (CID 91025890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).