5-oxo-4-(pyridin-1-ium-1-ylmethyl)pyrrolidine-2-carboxylic acid

C11H13N2O3+ — CID 89089315

IUPAC5-oxo-4-(pyridin-1-ium-1-ylmethyl)pyrrolidine-2-carboxylic acid
SMILESO=C1NC(C(=O)O)CC1C[n+]1ccccc1
InChIInChI=1S/C11H12N2O3/c14-10-8(6-9(12-10)11(15)16)7-13-4-2-1-3-5-13/h1-5,8-9H,6-7H2,(H-,12,14,15,16)/p+1
InChIKeyJJGFXEUYBOGYDG-UHFFFAOYSA-O
MW221.24 g/mol
LogP-0.44
Rot. Bonds3

About 5-oxo-4-(pyridin-1-ium-1-ylmethyl)pyrrolidine-2-carboxylic acid

5-oxo-4-(pyridin-1-ium-1-ylmethyl)pyrrolidine-2-carboxylic acid (PubChem CID 89089315) has the molecular formula C11H13N2O3+ and a molecular weight of 221.24 g/mol. Its IUPAC name is 5-oxo-4-(pyridin-1-ium-1-ylmethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name5-oxo-4-(pyridin-1-ium-1-ylmethyl)pyrrolidine-2-carboxylic acid
PubChem CID89089315
Molecular FormulaC11H13N2O3+
Molecular Weight221.24 g/mol
Exact Mass221.09
IUPAC Name5-oxo-4-(pyridin-1-ium-1-ylmethyl)pyrrolidine-2-carboxylic acid
SMILESO=C1NC(C(=O)O)CC1C[n+]1ccccc1
InChIInChI=1S/C11H12N2O3/c14-10-8(6-9(12-10)11(15)16)7-13-4-2-1-3-5-13/h1-5,8-9H,6-7H2,(H-,12,14,15,16)/p+1
InChIKeyJJGFXEUYBOGYDG-UHFFFAOYSA-O
XLogP-0.44
TPSA70.28 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.24
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-4-(pyridin-1-ium-1-ylmethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 5-oxo-4-(pyridin-1-ium-1-ylmethyl)pyrrolidine-2-carboxylic acid (CID 89089315) is 5-oxo-4-(pyridin-1-ium-1-ylmethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 5-oxo-4-(pyridin-1-ium-1-ylmethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 5-oxo-4-(pyridin-1-ium-1-ylmethyl)pyrrolidine-2-carboxylic acid is O=C1NC(C(=O)O)CC1C[n+]1ccccc1.
What is the InChIKey of 5-oxo-4-(pyridin-1-ium-1-ylmethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is JJGFXEUYBOGYDG-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H12N2O3/c14-10-8(6-9(12-10)11(15)16)7-13-4-2-1-3-5-13/h1-5,8-9H,6-7H2,(H-,12,14,15,16)/p+1.
What are the key properties of 5-oxo-4-(pyridin-1-ium-1-ylmethyl)pyrrolidine-2-carboxylic acid?
5-oxo-4-(pyridin-1-ium-1-ylmethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 221.24 g/mol, XLogP of -0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-4-(pyridin-1-ium-1-ylmethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 89089315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).