acetyloxymethyl 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate

C34H33Cl2F2N3O6 — CID 78165224

About acetyloxymethyl 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate

acetyloxymethyl 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate (PubChem CID 78165224) has the molecular formula C34H33Cl2F2N3O6 and a molecular weight of 688.56 g/mol. Its IUPAC name is acetyloxymethyl 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate.

Molecular Properties

• Compound Name: acetyloxymethyl 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate
• PubChem CID: 78165224
• Molecular Formula: C34H33Cl2F2N3O6
• Molecular Weight: 688.56 g/mol
• Exact Mass: 687.17
• IUPAC Name: acetyloxymethyl 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate
• SMILES: COc1cc(C(=O)OCOC(C)=O)ccc1NC(=O)C1NC(CC(C)(C)C)C(C#N)(c2ccc(Cl)cc2F)C1c1cccc(Cl)c1F
• InChI: InChI=1S/C34H33Cl2F2N3O6/c1-18(42)46-17-47-32(44)19-9-12-25(26(13-19)45-5)40-31(43)30-28(21-7-6-8-23(36)29(21)38)34(16-39,27(41-30)15-33(2,3)4)22-11-10-20(35)14-24(22)37/h6-14,27-28,30,41H,15,17H2,1-5H3,(H,40,43)
• InChIKey: NFGURRMLWOPUIN-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 126.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.56
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate?

The IUPAC name of acetyloxymethyl 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate (CID 78165224) is acetyloxymethyl 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate.

What is the SMILES notation for acetyloxymethyl 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate?

The canonical SMILES for acetyloxymethyl 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate is COc1cc(C(=O)OCOC(C)=O)ccc1NC(=O)C1NC(CC(C)(C)C)C(C#N)(c2ccc(Cl)cc2F)C1c1cccc(Cl)c1F.

What is the InChIKey of acetyloxymethyl 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate?

The InChIKey is NFGURRMLWOPUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33Cl2F2N3O6/c1-18(42)46-17-47-32(44)19-9-12-25(26(13-19)45-5)40-31(43)30-28(21-7-6-8-23(36)29(21)38)34(16-39,27(41-30)15-33(2,3)4)22-11-10-20(35)14-24(22)37/h6-14,27-28,30,41H,15,17H2,1-5H3,(H,40,43).

What are the key properties of acetyloxymethyl 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate?

acetyloxymethyl 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate has a molecular weight of 688.56 g/mol, XLogP of 6.92, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetyloxymethyl 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate is sourced from PubChem (CID 78165224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).