1-[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]piperidine-3-carboxylic acid

C19H22N2O6 — CID 119167712

About 1-[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]piperidine-3-carboxylic acid

1-[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]piperidine-3-carboxylic acid (PubChem CID 119167712) has the molecular formula C19H22N2O6 and a molecular weight of 374.39 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]piperidine-3-carboxylic acid
• PubChem CID: 119167712
• Molecular Formula: C19H22N2O6
• Molecular Weight: 374.39 g/mol
• Exact Mass: 374.15
• IUPAC Name: 1-[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]piperidine-3-carboxylic acid
• SMILES: O=C(O)C1CCCN(C(=O)C2CCCN2C(=O)c2ccc3c(c2)OCO3)C1
• InChI: InChI=1S/C19H22N2O6/c22-17(12-5-6-15-16(9-12)27-11-26-15)21-8-2-4-14(21)18(23)20-7-1-3-13(10-20)19(24)25/h5-6,9,13-14H,1-4,7-8,10-11H2,(H,24,25)
• InChIKey: WFARQCLPHLIODV-UHFFFAOYSA-N
• XLogP: 1.34
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.39
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]piperidine-3-carboxylic acid?

The IUPAC name of 1-[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]piperidine-3-carboxylic acid (CID 119167712) is 1-[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]piperidine-3-carboxylic acid.

What is the SMILES notation for 1-[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]piperidine-3-carboxylic acid?

The canonical SMILES for 1-[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(=O)C2CCCN2C(=O)c2ccc3c(c2)OCO3)C1.

What is the InChIKey of 1-[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]piperidine-3-carboxylic acid?

The InChIKey is WFARQCLPHLIODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6/c22-17(12-5-6-15-16(9-12)27-11-26-15)21-8-2-4-14(21)18(23)20-7-1-3-13(10-20)19(24)25/h5-6,9,13-14H,1-4,7-8,10-11H2,(H,24,25).

What are the key properties of 1-[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]piperidine-3-carboxylic acid?

1-[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 374.39 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 119167712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).