4-[6-(chloromethyl)-5-methoxy-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

C13H15ClN2O3 — CID 166681717

IUPAC4-[6-(chloromethyl)-5-methoxy-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCOc1ccc(C2=CCN(C(=O)O)CC2)nc1CCl
InChIInChI=1S/C13H15ClN2O3/c1-19-12-3-2-10(15-11(12)8-14)9-4-6-16(7-5-9)13(17)18/h2-4H,5-8H2,1H3,(H,17,18)
InChIKeyPUKPXJWMRVWJPJ-UHFFFAOYSA-N
MW282.73 g/mol
LogP2.60
Rot. Bonds3

About 4-[6-(chloromethyl)-5-methoxy-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

4-[6-(chloromethyl)-5-methoxy-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 166681717) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is 4-[6-(chloromethyl)-5-methoxy-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-(chloromethyl)-5-methoxy-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID166681717
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Name4-[6-(chloromethyl)-5-methoxy-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCOc1ccc(C2=CCN(C(=O)O)CC2)nc1CCl
InChIInChI=1S/C13H15ClN2O3/c1-19-12-3-2-10(15-11(12)8-14)9-4-6-16(7-5-9)13(17)18/h2-4H,5-8H2,1H3,(H,17,18)
InChIKeyPUKPXJWMRVWJPJ-UHFFFAOYSA-N
XLogP2.60
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(6-carbamoyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 121414958
4-[2-(2-methoxyphenyl)imidazo[1,2-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 91312513
4-[5-[(2,3-difluoro-4-methylsulfonylphenoxy)methyl]pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 71082718
4-(4-ethoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 175762548
4-(6-hydrazinylpyridazin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 174609666
4-[6-(3,4-dimethoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 175045240
4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 23149835
1-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 142929013
4-[2-(3,4-dimethoxyphenyl)-3-ethyl-6-methyl-1H-indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 175223776
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 3,4,5-trimethoxybenzoate
CID 9201424
4-(3-methylthiophen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 23149838
4-(2-acetylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 69141777

Frequently Asked Questions

What is the IUPAC name of 4-[6-(chloromethyl)-5-methoxy-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 4-[6-(chloromethyl)-5-methoxy-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 166681717) is 4-[6-(chloromethyl)-5-methoxy-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 4-[6-(chloromethyl)-5-methoxy-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 4-[6-(chloromethyl)-5-methoxy-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is COc1ccc(C2=CCN(C(=O)O)CC2)nc1CCl.
What is the InChIKey of 4-[6-(chloromethyl)-5-methoxy-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is PUKPXJWMRVWJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c1-19-12-3-2-10(15-11(12)8-14)9-4-6-16(7-5-9)13(17)18/h2-4H,5-8H2,1H3,(H,17,18).
What are the key properties of 4-[6-(chloromethyl)-5-methoxy-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
4-[6-(chloromethyl)-5-methoxy-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 282.73 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(chloromethyl)-5-methoxy-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 166681717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).