3-methyl-1-[(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid

C15H23N3O4 — CID 122017176

About 3-methyl-1-[(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122017176) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is 3-methyl-1-[(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-methyl-1-[(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 122017176
• Molecular Formula: C15H23N3O4
• Molecular Weight: 309.37 g/mol
• Exact Mass: 309.17
• IUPAC Name: 3-methyl-1-[(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
• SMILES: CC1(C(=O)O)CCN(C(=O)NC2CC3CCCCN3C2=O)C1
• InChI: InChI=1S/C15H23N3O4/c1-15(13(20)21)5-7-17(9-15)14(22)16-11-8-10-4-2-3-6-18(10)12(11)19/h10-11H,2-9H2,1H3,(H,16,22)(H,20,21)
• InChIKey: VXZRRWZFPPLKIH-UHFFFAOYSA-N
• XLogP: 0.65
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	309.37
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of 3-methyl-1-[(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid (CID 122017176) is 3-methyl-1-[(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 3-methyl-1-[(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for 3-methyl-1-[(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)NC2CC3CCCCN3C2=O)C1.

What is the InChIKey of 3-methyl-1-[(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid?

The InChIKey is VXZRRWZFPPLKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4/c1-15(13(20)21)5-7-17(9-15)14(22)16-11-8-10-4-2-3-6-18(10)12(11)19/h10-11H,2-9H2,1H3,(H,16,22)(H,20,21).

What are the key properties of 3-methyl-1-[(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid?

3-methyl-1-[(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 309.37 g/mol, XLogP of 0.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122017176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).