2,3,4,5-tetrahydropyridine-6-carboxylate

C6H8NO2- — CID 5460387

IUPAC2,3,4,5-tetrahydropyridine-6-carboxylate
SMILESO=C([O-])C1=NCCCC1
InChIInChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H2,(H,8,9)/p-1
InChIKeyGEJXSVNGWOSZPC-UHFFFAOYSA-M
MW126.14 g/mol
LogP-0.64
Rot. Bonds1

About 2,3,4,5-tetrahydropyridine-6-carboxylate

2,3,4,5-tetrahydropyridine-6-carboxylate (PubChem CID 5460387) has the molecular formula C6H8NO2- and a molecular weight of 126.14 g/mol. Its IUPAC name is 2,3,4,5-tetrahydropyridine-6-carboxylate.

Molecular Properties

Compound Name2,3,4,5-tetrahydropyridine-6-carboxylate
PubChem CID5460387
Molecular FormulaC6H8NO2-
Molecular Weight126.14 g/mol
Exact Mass126.06
IUPAC Name2,3,4,5-tetrahydropyridine-6-carboxylate
SMILESO=C([O-])C1=NCCCC1
InChIInChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H2,(H,8,9)/p-1
InChIKeyGEJXSVNGWOSZPC-UHFFFAOYSA-M
XLogP-0.64
TPSA52.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.14
LogP ≤ 5-0.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrahydropyridine-6-carboxylate?
The IUPAC name of 2,3,4,5-tetrahydropyridine-6-carboxylate (CID 5460387) is 2,3,4,5-tetrahydropyridine-6-carboxylate.
What is the SMILES notation for 2,3,4,5-tetrahydropyridine-6-carboxylate?
The canonical SMILES for 2,3,4,5-tetrahydropyridine-6-carboxylate is O=C([O-])C1=NCCCC1.
What is the InChIKey of 2,3,4,5-tetrahydropyridine-6-carboxylate?
The InChIKey is GEJXSVNGWOSZPC-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H2,(H,8,9)/p-1.
What are the key properties of 2,3,4,5-tetrahydropyridine-6-carboxylate?
2,3,4,5-tetrahydropyridine-6-carboxylate has a molecular weight of 126.14 g/mol, XLogP of -0.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrahydropyridine-6-carboxylate is sourced from PubChem (CID 5460387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).