6-(2-carboxyethyl)-5-oxo-2,3,6,8a-tetrahydro-1H-indolizine-3-carboxylic acid

C12H15NO5 — CID 54042189

IUPAC6-(2-carboxyethyl)-5-oxo-2,3,6,8a-tetrahydro-1H-indolizine-3-carboxylic acid
SMILESO=C(O)CCC1C=CC2CCC(C(=O)O)N2C1=O
InChIInChI=1S/C12H15NO5/c14-10(15)6-2-7-1-3-8-4-5-9(12(17)18)13(8)11(7)16/h1,3,7-9H,2,4-6H2,(H,14,15)(H,17,18)
InChIKeyLNDDNOGZIQPXKF-UHFFFAOYSA-N
MW253.25 g/mol
LogP0.48
Rot. Bonds4

About 6-(2-carboxyethyl)-5-oxo-2,3,6,8a-tetrahydro-1H-indolizine-3-carboxylic acid

6-(2-carboxyethyl)-5-oxo-2,3,6,8a-tetrahydro-1H-indolizine-3-carboxylic acid (PubChem CID 54042189) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 6-(2-carboxyethyl)-5-oxo-2,3,6,8a-tetrahydro-1H-indolizine-3-carboxylic acid.

Molecular Properties

Compound Name6-(2-carboxyethyl)-5-oxo-2,3,6,8a-tetrahydro-1H-indolizine-3-carboxylic acid
PubChem CID54042189
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name6-(2-carboxyethyl)-5-oxo-2,3,6,8a-tetrahydro-1H-indolizine-3-carboxylic acid
SMILESO=C(O)CCC1C=CC2CCC(C(=O)O)N2C1=O
InChIInChI=1S/C12H15NO5/c14-10(15)6-2-7-1-3-8-4-5-9(12(17)18)13(8)11(7)16/h1,3,7-9H,2,4-6H2,(H,14,15)(H,17,18)
InChIKeyLNDDNOGZIQPXKF-UHFFFAOYSA-N
XLogP0.48
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-carboxyethyl)-5-oxo-2,3,6,8a-tetrahydro-1H-indolizine-3-carboxylic acid?
The IUPAC name of 6-(2-carboxyethyl)-5-oxo-2,3,6,8a-tetrahydro-1H-indolizine-3-carboxylic acid (CID 54042189) is 6-(2-carboxyethyl)-5-oxo-2,3,6,8a-tetrahydro-1H-indolizine-3-carboxylic acid.
What is the SMILES notation for 6-(2-carboxyethyl)-5-oxo-2,3,6,8a-tetrahydro-1H-indolizine-3-carboxylic acid?
The canonical SMILES for 6-(2-carboxyethyl)-5-oxo-2,3,6,8a-tetrahydro-1H-indolizine-3-carboxylic acid is O=C(O)CCC1C=CC2CCC(C(=O)O)N2C1=O.
What is the InChIKey of 6-(2-carboxyethyl)-5-oxo-2,3,6,8a-tetrahydro-1H-indolizine-3-carboxylic acid?
The InChIKey is LNDDNOGZIQPXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c14-10(15)6-2-7-1-3-8-4-5-9(12(17)18)13(8)11(7)16/h1,3,7-9H,2,4-6H2,(H,14,15)(H,17,18).
What are the key properties of 6-(2-carboxyethyl)-5-oxo-2,3,6,8a-tetrahydro-1H-indolizine-3-carboxylic acid?
6-(2-carboxyethyl)-5-oxo-2,3,6,8a-tetrahydro-1H-indolizine-3-carboxylic acid has a molecular weight of 253.25 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-carboxyethyl)-5-oxo-2,3,6,8a-tetrahydro-1H-indolizine-3-carboxylic acid is sourced from PubChem (CID 54042189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).