1-methyl-2H-pyridine-3-carboxylic acid;piperidine-3-carboxylic acid

C13H20N2O4 — CID 158867248

IUPAC1-methyl-2H-pyridine-3-carboxylic acid;piperidine-3-carboxylic acid
SMILESCN1C=CC=C(C(=O)O)C1.O=C(O)C1CCCNC1
InChIInChI=1S/C7H9NO2.C6H11NO2/c1-8-4-2-3-6(5-8)7(9)10;8-6(9)5-2-1-3-7-4-5/h2-4H,5H2,1H3,(H,9,10);5,7H,1-4H2,(H,8,9)
InChIKeyJBJVFQDHGOUIEU-UHFFFAOYSA-N
MW268.31 g/mol
LogP0.53
Rot. Bonds2

About 1-methyl-2H-pyridine-3-carboxylic acid;piperidine-3-carboxylic acid

1-methyl-2H-pyridine-3-carboxylic acid;piperidine-3-carboxylic acid (PubChem CID 158867248) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 1-methyl-2H-pyridine-3-carboxylic acid;piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2H-pyridine-3-carboxylic acid;piperidine-3-carboxylic acid
PubChem CID158867248
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name1-methyl-2H-pyridine-3-carboxylic acid;piperidine-3-carboxylic acid
SMILESCN1C=CC=C(C(=O)O)C1.O=C(O)C1CCCNC1
InChIInChI=1S/C7H9NO2.C6H11NO2/c1-8-4-2-3-6(5-8)7(9)10;8-6(9)5-2-1-3-7-4-5/h2-4H,5H2,1H3,(H,9,10);5,7H,1-4H2,(H,8,9)
InChIKeyJBJVFQDHGOUIEU-UHFFFAOYSA-N
XLogP0.53
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2H-pyridine-3-carboxylic acid;piperidine-3-carboxylic acid?
The IUPAC name of 1-methyl-2H-pyridine-3-carboxylic acid;piperidine-3-carboxylic acid (CID 158867248) is 1-methyl-2H-pyridine-3-carboxylic acid;piperidine-3-carboxylic acid.
What is the SMILES notation for 1-methyl-2H-pyridine-3-carboxylic acid;piperidine-3-carboxylic acid?
The canonical SMILES for 1-methyl-2H-pyridine-3-carboxylic acid;piperidine-3-carboxylic acid is CN1C=CC=C(C(=O)O)C1.O=C(O)C1CCCNC1.
What is the InChIKey of 1-methyl-2H-pyridine-3-carboxylic acid;piperidine-3-carboxylic acid?
The InChIKey is JBJVFQDHGOUIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2.C6H11NO2/c1-8-4-2-3-6(5-8)7(9)10;8-6(9)5-2-1-3-7-4-5/h2-4H,5H2,1H3,(H,9,10);5,7H,1-4H2,(H,8,9).
What are the key properties of 1-methyl-2H-pyridine-3-carboxylic acid;piperidine-3-carboxylic acid?
1-methyl-2H-pyridine-3-carboxylic acid;piperidine-3-carboxylic acid has a molecular weight of 268.31 g/mol, XLogP of 0.53, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2H-pyridine-3-carboxylic acid;piperidine-3-carboxylic acid is sourced from PubChem (CID 158867248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).