ethyl 4-(4-methylsulfonyl-5-oxo-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-4-oxobut-2-enoate

C16H24N2O6S — CID 54432169

About ethyl 4-(4-methylsulfonyl-5-oxo-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-4-oxobut-2-enoate

ethyl 4-(4-methylsulfonyl-5-oxo-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-4-oxobut-2-enoate (PubChem CID 54432169) has the molecular formula C16H24N2O6S and a molecular weight of 372.44 g/mol. Its IUPAC name is ethyl 4-(4-methylsulfonyl-5-oxo-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-4-oxobut-2-enoate.

Molecular Properties

• Compound Name: ethyl 4-(4-methylsulfonyl-5-oxo-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-4-oxobut-2-enoate
• PubChem CID: 54432169
• Molecular Formula: C16H24N2O6S
• Molecular Weight: 372.44 g/mol
• Exact Mass: 372.14
• IUPAC Name: ethyl 4-(4-methylsulfonyl-5-oxo-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-4-oxobut-2-enoate
• SMILES: CCCC1C(=O)N(S(C)(=O)=O)C2CCN(C(=O)C=CC(=O)OCC)C12
• InChI: InChI=1S/C16H24N2O6S/c1-4-6-11-15-12(18(16(11)21)25(3,22)23)9-10-17(15)13(19)7-8-14(20)24-5-2/h7-8,11-12,15H,4-6,9-10H2,1-3H3
• InChIKey: WIFQEJHSEKGTEM-UHFFFAOYSA-N
• XLogP: 0.29
• TPSA: 101.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.44
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methylsulfonyl-5-oxo-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-4-oxobut-2-enoate?

The IUPAC name of ethyl 4-(4-methylsulfonyl-5-oxo-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-4-oxobut-2-enoate (CID 54432169) is ethyl 4-(4-methylsulfonyl-5-oxo-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-4-oxobut-2-enoate.

What is the SMILES notation for ethyl 4-(4-methylsulfonyl-5-oxo-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-4-oxobut-2-enoate?

The canonical SMILES for ethyl 4-(4-methylsulfonyl-5-oxo-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-4-oxobut-2-enoate is CCCC1C(=O)N(S(C)(=O)=O)C2CCN(C(=O)C=CC(=O)OCC)C12.

What is the InChIKey of ethyl 4-(4-methylsulfonyl-5-oxo-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-4-oxobut-2-enoate?

The InChIKey is WIFQEJHSEKGTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O6S/c1-4-6-11-15-12(18(16(11)21)25(3,22)23)9-10-17(15)13(19)7-8-14(20)24-5-2/h7-8,11-12,15H,4-6,9-10H2,1-3H3.

What are the key properties of ethyl 4-(4-methylsulfonyl-5-oxo-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-4-oxobut-2-enoate?

ethyl 4-(4-methylsulfonyl-5-oxo-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-4-oxobut-2-enoate has a molecular weight of 372.44 g/mol, XLogP of 0.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(4-methylsulfonyl-5-oxo-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-4-oxobut-2-enoate is sourced from PubChem (CID 54432169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).