3-(4-methylbenzoyl)-5,6,7,8-tetrahydroindolizine-8-carboxylic acid

C17H17NO3 — CID 13487077

IUPAC3-(4-methylbenzoyl)-5,6,7,8-tetrahydroindolizine-8-carboxylic acid
SMILESCc1ccc(C(=O)c2ccc3n2CCCC3C(=O)O)cc1
InChIInChI=1S/C17H17NO3/c1-11-4-6-12(7-5-11)16(19)15-9-8-14-13(17(20)21)3-2-10-18(14)15/h4-9,13H,2-3,10H2,1H3,(H,20,21)
InChIKeyLLQOUENRDHIJSB-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.99
Rot. Bonds3

About 3-(4-methylbenzoyl)-5,6,7,8-tetrahydroindolizine-8-carboxylic acid

3-(4-methylbenzoyl)-5,6,7,8-tetrahydroindolizine-8-carboxylic acid (PubChem CID 13487077) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-(4-methylbenzoyl)-5,6,7,8-tetrahydroindolizine-8-carboxylic acid.

Molecular Properties

Compound Name3-(4-methylbenzoyl)-5,6,7,8-tetrahydroindolizine-8-carboxylic acid
PubChem CID13487077
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name3-(4-methylbenzoyl)-5,6,7,8-tetrahydroindolizine-8-carboxylic acid
SMILESCc1ccc(C(=O)c2ccc3n2CCCC3C(=O)O)cc1
InChIInChI=1S/C17H17NO3/c1-11-4-6-12(7-5-11)16(19)15-9-8-14-13(17(20)21)3-2-10-18(14)15/h4-9,13H,2-3,10H2,1H3,(H,20,21)
InChIKeyLLQOUENRDHIJSB-UHFFFAOYSA-N
XLogP2.99
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylbenzoyl)-5,6,7,8-tetrahydroindolizine-8-carboxylic acid?
The IUPAC name of 3-(4-methylbenzoyl)-5,6,7,8-tetrahydroindolizine-8-carboxylic acid (CID 13487077) is 3-(4-methylbenzoyl)-5,6,7,8-tetrahydroindolizine-8-carboxylic acid.
What is the SMILES notation for 3-(4-methylbenzoyl)-5,6,7,8-tetrahydroindolizine-8-carboxylic acid?
The canonical SMILES for 3-(4-methylbenzoyl)-5,6,7,8-tetrahydroindolizine-8-carboxylic acid is Cc1ccc(C(=O)c2ccc3n2CCCC3C(=O)O)cc1.
What is the InChIKey of 3-(4-methylbenzoyl)-5,6,7,8-tetrahydroindolizine-8-carboxylic acid?
The InChIKey is LLQOUENRDHIJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-11-4-6-12(7-5-11)16(19)15-9-8-14-13(17(20)21)3-2-10-18(14)15/h4-9,13H,2-3,10H2,1H3,(H,20,21).
What are the key properties of 3-(4-methylbenzoyl)-5,6,7,8-tetrahydroindolizine-8-carboxylic acid?
3-(4-methylbenzoyl)-5,6,7,8-tetrahydroindolizine-8-carboxylic acid has a molecular weight of 283.33 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylbenzoyl)-5,6,7,8-tetrahydroindolizine-8-carboxylic acid is sourced from PubChem (CID 13487077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).