2-[[(1-ethyl-2-oxopyrrolidin-3-yl)methylamino]methyl]pyridine-4-carboxylic acid

C14H19N3O3 — CID 118420829

IUPAC2-[[(1-ethyl-2-oxopyrrolidin-3-yl)methylamino]methyl]pyridine-4-carboxylic acid
SMILESCCN1CCC(CNCc2cc(C(=O)O)ccn2)C1=O
InChIInChI=1S/C14H19N3O3/c1-2-17-6-4-11(13(17)18)8-15-9-12-7-10(14(19)20)3-5-16-12/h3,5,7,11,15H,2,4,6,8-9H2,1H3,(H,19,20)
InChIKeyVXOXBJAXVLZQSJ-UHFFFAOYSA-N
MW277.32 g/mol
LogP0.74
Rot. Bonds6

About 2-[[(1-ethyl-2-oxopyrrolidin-3-yl)methylamino]methyl]pyridine-4-carboxylic acid

2-[[(1-ethyl-2-oxopyrrolidin-3-yl)methylamino]methyl]pyridine-4-carboxylic acid (PubChem CID 118420829) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-[[(1-ethyl-2-oxopyrrolidin-3-yl)methylamino]methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(1-ethyl-2-oxopyrrolidin-3-yl)methylamino]methyl]pyridine-4-carboxylic acid
PubChem CID118420829
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name2-[[(1-ethyl-2-oxopyrrolidin-3-yl)methylamino]methyl]pyridine-4-carboxylic acid
SMILESCCN1CCC(CNCc2cc(C(=O)O)ccn2)C1=O
InChIInChI=1S/C14H19N3O3/c1-2-17-6-4-11(13(17)18)8-15-9-12-7-10(14(19)20)3-5-16-12/h3,5,7,11,15H,2,4,6,8-9H2,1H3,(H,19,20)
InChIKeyVXOXBJAXVLZQSJ-UHFFFAOYSA-N
XLogP0.74
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1-ethyl-2-oxopyrrolidin-3-yl)methylamino]methyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[[(1-ethyl-2-oxopyrrolidin-3-yl)methylamino]methyl]pyridine-4-carboxylic acid (CID 118420829) is 2-[[(1-ethyl-2-oxopyrrolidin-3-yl)methylamino]methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[(1-ethyl-2-oxopyrrolidin-3-yl)methylamino]methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[(1-ethyl-2-oxopyrrolidin-3-yl)methylamino]methyl]pyridine-4-carboxylic acid is CCN1CCC(CNCc2cc(C(=O)O)ccn2)C1=O.
What is the InChIKey of 2-[[(1-ethyl-2-oxopyrrolidin-3-yl)methylamino]methyl]pyridine-4-carboxylic acid?
The InChIKey is VXOXBJAXVLZQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-2-17-6-4-11(13(17)18)8-15-9-12-7-10(14(19)20)3-5-16-12/h3,5,7,11,15H,2,4,6,8-9H2,1H3,(H,19,20).
What are the key properties of 2-[[(1-ethyl-2-oxopyrrolidin-3-yl)methylamino]methyl]pyridine-4-carboxylic acid?
2-[[(1-ethyl-2-oxopyrrolidin-3-yl)methylamino]methyl]pyridine-4-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-ethyl-2-oxopyrrolidin-3-yl)methylamino]methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 118420829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).