5-[4-(4-methylphenyl)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid

C22H19NO3 — CID 139746953

About 5-[4-(4-methylphenyl)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid

5-[4-(4-methylphenyl)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid (PubChem CID 139746953) has the molecular formula C22H19NO3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 5-[4-(4-methylphenyl)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid.

Molecular Properties

• Compound Name: 5-[4-(4-methylphenyl)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
• PubChem CID: 139746953
• Molecular Formula: C22H19NO3
• Molecular Weight: 345.40 g/mol
• Exact Mass: 345.14
• IUPAC Name: 5-[4-(4-methylphenyl)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
• SMILES: Cc1ccc(-c2ccc(C(=O)c3ccc4n3CCC4C(=O)O)cc2)cc1
• InChI: InChI=1S/C22H19NO3/c1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)21(24)20-11-10-19-18(22(25)26)12-13-23(19)20/h2-11,18H,12-13H2,1H3,(H,25,26)
• InChIKey: SWDYQKGSVHJEBH-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 59.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	345.40
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-methylphenyl)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?

The IUPAC name of 5-[4-(4-methylphenyl)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid (CID 139746953) is 5-[4-(4-methylphenyl)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid.

What is the SMILES notation for 5-[4-(4-methylphenyl)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?

The canonical SMILES for 5-[4-(4-methylphenyl)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid is Cc1ccc(-c2ccc(C(=O)c3ccc4n3CCC4C(=O)O)cc2)cc1.

What is the InChIKey of 5-[4-(4-methylphenyl)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?

The InChIKey is SWDYQKGSVHJEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO3/c1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)21(24)20-11-10-19-18(22(25)26)12-13-23(19)20/h2-11,18H,12-13H2,1H3,(H,25,26).

What are the key properties of 5-[4-(4-methylphenyl)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?

5-[4-(4-methylphenyl)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid has a molecular weight of 345.40 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(4-methylphenyl)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid is sourced from PubChem (CID 139746953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).