3-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperidine-1-carboxylic acid

C17H20N2O6 — CID 174163696

About 3-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperidine-1-carboxylic acid

3-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperidine-1-carboxylic acid (PubChem CID 174163696) has the molecular formula C17H20N2O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is 3-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperidine-1-carboxylic acid
• PubChem CID: 174163696
• Molecular Formula: C17H20N2O6
• Molecular Weight: 348.36 g/mol
• Exact Mass: 348.13
• IUPAC Name: 3-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperidine-1-carboxylic acid
• SMILES: CC(=O)c1cc2c(cc1NC(=O)CC1CCCN(C(=O)O)C1)OCO2
• InChI: InChI=1S/C17H20N2O6/c1-10(20)12-6-14-15(25-9-24-14)7-13(12)18-16(21)5-11-3-2-4-19(8-11)17(22)23/h6-7,11H,2-5,8-9H2,1H3,(H,18,21)(H,22,23)
• InChIKey: GAEZWZRWIBQOIA-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.36
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperidine-1-carboxylic acid?

The IUPAC name of 3-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperidine-1-carboxylic acid (CID 174163696) is 3-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperidine-1-carboxylic acid.

What is the SMILES notation for 3-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperidine-1-carboxylic acid?

The canonical SMILES for 3-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperidine-1-carboxylic acid is CC(=O)c1cc2c(cc1NC(=O)CC1CCCN(C(=O)O)C1)OCO2.

What is the InChIKey of 3-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperidine-1-carboxylic acid?

The InChIKey is GAEZWZRWIBQOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O6/c1-10(20)12-6-14-15(25-9-24-14)7-13(12)18-16(21)5-11-3-2-4-19(8-11)17(22)23/h6-7,11H,2-5,8-9H2,1H3,(H,18,21)(H,22,23).

What are the key properties of 3-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperidine-1-carboxylic acid?

3-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperidine-1-carboxylic acid has a molecular weight of 348.36 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 174163696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).