(3S,3aS)-2-[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C25H31Cl2N3O5 — CID 166964294

About (3S,3aS)-2-[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3S,3aS)-2-[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 166964294) has the molecular formula C25H31Cl2N3O5 and a molecular weight of 524.45 g/mol. Its IUPAC name is (3S,3aS)-2-[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: (3S,3aS)-2-[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 166964294
• Molecular Formula: C25H31Cl2N3O5
• Molecular Weight: 524.45 g/mol
• Exact Mass: 523.16
• IUPAC Name: (3S,3aS)-2-[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• SMILES: CC(C)(Oc1ccc(Cl)cc1Cl)C(=O)N1CC2CCC[C@@H]2[C@H]1C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
• InChI: InChI=1S/C25H31Cl2N3O5/c1-25(2,35-20-7-6-16(26)11-19(20)27)24(34)30-12-15-4-3-5-18(15)21(30)23(33)29-17(13-31)10-14-8-9-28-22(14)32/h6-7,11,13-15,17-18,21H,3-5,8-10,12H2,1-2H3,(H,28,32)(H,29,33)/t14-,15?,17-,18-,21-/m0/s1
• InChIKey: YHSIPOCMDDQOQG-KBUSCETASA-N
• XLogP: 2.99
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.45
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,3aS)-2-[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The IUPAC name of (3S,3aS)-2-[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 166964294) is (3S,3aS)-2-[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

What is the SMILES notation for (3S,3aS)-2-[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The canonical SMILES for (3S,3aS)-2-[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is CC(C)(Oc1ccc(Cl)cc1Cl)C(=O)N1CC2CCC[C@@H]2[C@H]1C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O.

What is the InChIKey of (3S,3aS)-2-[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The InChIKey is YHSIPOCMDDQOQG-KBUSCETASA-N. The full InChI is InChI=1S/C25H31Cl2N3O5/c1-25(2,35-20-7-6-16(26)11-19(20)27)24(34)30-12-15-4-3-5-18(15)21(30)23(33)29-17(13-31)10-14-8-9-28-22(14)32/h6-7,11,13-15,17-18,21H,3-5,8-10,12H2,1-2H3,(H,28,32)(H,29,33)/t14-,15?,17-,18-,21-/m0/s1.

What are the key properties of (3S,3aS)-2-[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

(3S,3aS)-2-[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 524.45 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS)-2-[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 166964294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).