1-(1,3-benzodioxol-5-yl)-N-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide

C20H21N3O6 — CID 4901612

About 1-(1,3-benzodioxol-5-yl)-N-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 4901612) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-N-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 4901612
• Molecular Formula: C20H21N3O6
• Molecular Weight: 399.40 g/mol
• Exact Mass: 399.14
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide
• SMILES: CC(NC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1)C(=O)NCc1ccco1
• InChI: InChI=1S/C20H21N3O6/c1-12(19(25)21-9-15-3-2-6-27-15)22-20(26)13-7-18(24)23(10-13)14-4-5-16-17(8-14)29-11-28-16/h2-6,8,12-13H,7,9-11H2,1H3,(H,21,25)(H,22,26)
• InChIKey: UAPUUWOJFHRBFH-UHFFFAOYSA-N
• XLogP: 1.18
• TPSA: 110.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.40
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide (CID 4901612) is 1-(1,3-benzodioxol-5-yl)-N-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide is CC(NC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1)C(=O)NCc1ccco1.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide?

The InChIKey is UAPUUWOJFHRBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6/c1-12(19(25)21-9-15-3-2-6-27-15)22-20(26)13-7-18(24)23(10-13)14-4-5-16-17(8-14)29-11-28-16/h2-6,8,12-13H,7,9-11H2,1H3,(H,21,25)(H,22,26).

What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide?

1-(1,3-benzodioxol-5-yl)-N-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 399.40 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-N-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 4901612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).