4-methyl-1-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)pyrrolidine-3-carboxylic acid

C14H21N3O4 — CID 103197309

About 4-methyl-1-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)pyrrolidine-3-carboxylic acid

4-methyl-1-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 103197309) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 4-methyl-1-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-methyl-1-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 103197309
• Molecular Formula: C14H21N3O4
• Molecular Weight: 295.34 g/mol
• Exact Mass: 295.15
• IUPAC Name: 4-methyl-1-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)pyrrolidine-3-carboxylic acid
• SMILES: CC1CN(C(=O)N2CCCC3C(=O)NCC32)CC1C(=O)O
• InChI: InChI=1S/C14H21N3O4/c1-8-6-16(7-10(8)13(19)20)14(21)17-4-2-3-9-11(17)5-15-12(9)18/h8-11H,2-7H2,1H3,(H,15,18)(H,19,20)
• InChIKey: FLJXXSBXNFATDS-UHFFFAOYSA-N
• XLogP: -0.03
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	295.34
LogP ≤ 5	-0.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of 4-methyl-1-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)pyrrolidine-3-carboxylic acid (CID 103197309) is 4-methyl-1-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 4-methyl-1-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for 4-methyl-1-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)pyrrolidine-3-carboxylic acid is CC1CN(C(=O)N2CCCC3C(=O)NCC32)CC1C(=O)O.

What is the InChIKey of 4-methyl-1-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)pyrrolidine-3-carboxylic acid?

The InChIKey is FLJXXSBXNFATDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-8-6-16(7-10(8)13(19)20)14(21)17-4-2-3-9-11(17)5-15-12(9)18/h8-11H,2-7H2,1H3,(H,15,18)(H,19,20).

What are the key properties of 4-methyl-1-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)pyrrolidine-3-carboxylic acid?

4-methyl-1-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 295.34 g/mol, XLogP of -0.03, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-1-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 103197309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).