N-acetyl-N-methylacetamide;methyl (6aS)-5-benzyl-2,4,6-trioxo-3,6a-dihydrofuro[2,3-c]pyrrole-3a-carboxylate

C20H22N2O8 — CID 91528230

IUPACN-acetyl-N-methylacetamide;methyl (6aS)-5-benzyl-2,4,6-trioxo-3,6a-dihydrofuro[2,3-c]pyrrole-3a-carboxylate
SMILESCC(=O)N(C)C(C)=O.COC(=O)C12CC(=O)O[C@@H]1C(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C15H13NO6.C5H9NO2/c1-21-14(20)15-7-10(17)22-11(15)12(18)16(13(15)19)8-9-5-3-2-4-6-9;1-4(7)6(3)5(2)8/h2-6,11H,7-8H2,1H3;1-3H3/t11-,15?;/m1./s1
InChIKeyUKBKDWREFVWBQT-IXCAENJASA-N
MW418.40 g/mol
LogP0.04
Rot. Bonds3

About N-acetyl-N-methylacetamide;methyl (6aS)-5-benzyl-2,4,6-trioxo-3,6a-dihydrofuro[2,3-c]pyrrole-3a-carboxylate

N-acetyl-N-methylacetamide;methyl (6aS)-5-benzyl-2,4,6-trioxo-3,6a-dihydrofuro[2,3-c]pyrrole-3a-carboxylate (PubChem CID 91528230) has the molecular formula C20H22N2O8 and a molecular weight of 418.40 g/mol. Its IUPAC name is N-acetyl-N-methylacetamide;methyl (6aS)-5-benzyl-2,4,6-trioxo-3,6a-dihydrofuro[2,3-c]pyrrole-3a-carboxylate.

Molecular Properties

Compound NameN-acetyl-N-methylacetamide;methyl (6aS)-5-benzyl-2,4,6-trioxo-3,6a-dihydrofuro[2,3-c]pyrrole-3a-carboxylate
PubChem CID91528230
Molecular FormulaC20H22N2O8
Molecular Weight418.40 g/mol
Exact Mass418.14
IUPAC NameN-acetyl-N-methylacetamide;methyl (6aS)-5-benzyl-2,4,6-trioxo-3,6a-dihydrofuro[2,3-c]pyrrole-3a-carboxylate
SMILESCC(=O)N(C)C(C)=O.COC(=O)C12CC(=O)O[C@@H]1C(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C15H13NO6.C5H9NO2/c1-21-14(20)15-7-10(17)22-11(15)12(18)16(13(15)19)8-9-5-3-2-4-6-9;1-4(7)6(3)5(2)8/h2-6,11H,7-8H2,1H3;1-3H3/t11-,15?;/m1./s1
InChIKeyUKBKDWREFVWBQT-IXCAENJASA-N
XLogP0.04
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-acetyl-N-methylacetamide;methyl (6aS)-5-benzyl-2,4,6-trioxo-3,6a-dihydrofuro[2,3-c]pyrrole-3a-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-acetyl-N-methylacetamide;methyl (6aS)-5-benzyl-2,4,6-trioxo-3,6a-dihydrofuro[2,3-c]pyrrole-3a-carboxylate?
The IUPAC name of N-acetyl-N-methylacetamide;methyl (6aS)-5-benzyl-2,4,6-trioxo-3,6a-dihydrofuro[2,3-c]pyrrole-3a-carboxylate (CID 91528230) is N-acetyl-N-methylacetamide;methyl (6aS)-5-benzyl-2,4,6-trioxo-3,6a-dihydrofuro[2,3-c]pyrrole-3a-carboxylate.
What is the SMILES notation for N-acetyl-N-methylacetamide;methyl (6aS)-5-benzyl-2,4,6-trioxo-3,6a-dihydrofuro[2,3-c]pyrrole-3a-carboxylate?
The canonical SMILES for N-acetyl-N-methylacetamide;methyl (6aS)-5-benzyl-2,4,6-trioxo-3,6a-dihydrofuro[2,3-c]pyrrole-3a-carboxylate is CC(=O)N(C)C(C)=O.COC(=O)C12CC(=O)O[C@@H]1C(=O)N(Cc1ccccc1)C2=O.
What is the InChIKey of N-acetyl-N-methylacetamide;methyl (6aS)-5-benzyl-2,4,6-trioxo-3,6a-dihydrofuro[2,3-c]pyrrole-3a-carboxylate?
The InChIKey is UKBKDWREFVWBQT-IXCAENJASA-N. The full InChI is InChI=1S/C15H13NO6.C5H9NO2/c1-21-14(20)15-7-10(17)22-11(15)12(18)16(13(15)19)8-9-5-3-2-4-6-9;1-4(7)6(3)5(2)8/h2-6,11H,7-8H2,1H3;1-3H3/t11-,15?;/m1./s1.
What are the key properties of N-acetyl-N-methylacetamide;methyl (6aS)-5-benzyl-2,4,6-trioxo-3,6a-dihydrofuro[2,3-c]pyrrole-3a-carboxylate?
N-acetyl-N-methylacetamide;methyl (6aS)-5-benzyl-2,4,6-trioxo-3,6a-dihydrofuro[2,3-c]pyrrole-3a-carboxylate has a molecular weight of 418.40 g/mol, XLogP of 0.04, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-N-methylacetamide;methyl (6aS)-5-benzyl-2,4,6-trioxo-3,6a-dihydrofuro[2,3-c]pyrrole-3a-carboxylate is sourced from PubChem (CID 91528230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).