[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate

C21H20N2O8 — CID 55368985

About [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate

[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 55368985) has the molecular formula C21H20N2O8 and a molecular weight of 428.40 g/mol. Its IUPAC name is [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
• PubChem CID: 55368985
• Molecular Formula: C21H20N2O8
• Molecular Weight: 428.40 g/mol
• Exact Mass: 428.12
• IUPAC Name: [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
• SMILES: CC(=O)c1cc2c(cc1NC(=O)COC(=O)C1CCCN1C(=O)c1ccco1)OCO2
• InChI: InChI=1S/C21H20N2O8/c1-12(24)13-8-17-18(31-11-30-17)9-14(13)22-19(25)10-29-21(27)15-4-2-6-23(15)20(26)16-5-3-7-28-16/h3,5,7-9,15H,2,4,6,10-11H2,1H3,(H,22,25)
• InChIKey: TUFYHVWQNCCMGN-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 124.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.40
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate?

The IUPAC name of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate (CID 55368985) is [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate.

What is the SMILES notation for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate?

The canonical SMILES for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate is CC(=O)c1cc2c(cc1NC(=O)COC(=O)C1CCCN1C(=O)c1ccco1)OCO2.

What is the InChIKey of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate?

The InChIKey is TUFYHVWQNCCMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O8/c1-12(24)13-8-17-18(31-11-30-17)9-14(13)22-19(25)10-29-21(27)15-4-2-6-23(15)20(26)16-5-3-7-28-16/h3,5,7-9,15H,2,4,6,10-11H2,1H3,(H,22,25).

What are the key properties of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate?

[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 428.40 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 55368985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).