1-(2-methylpropanoyloxy)ethyl 4-[[(2R,3R,4R)-3-(2-chlorocyclopenta-2,4-dien-1-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate

C36H40Cl2FN3O6 — CID 129162145

About 1-(2-methylpropanoyloxy)ethyl 4-[[(2R,3R,4R)-3-(2-chlorocyclopenta-2,4-dien-1-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate

1-(2-methylpropanoyloxy)ethyl 4-[[(2R,3R,4R)-3-(2-chlorocyclopenta-2,4-dien-1-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate (PubChem CID 129162145) has the molecular formula C36H40Cl2FN3O6 and a molecular weight of 700.64 g/mol. Its IUPAC name is 1-(2-methylpropanoyloxy)ethyl 4-[[(2R,3R,4R)-3-(2-chlorocyclopenta-2,4-dien-1-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate.

Molecular Properties

• Compound Name: 1-(2-methylpropanoyloxy)ethyl 4-[[(2R,3R,4R)-3-(2-chlorocyclopenta-2,4-dien-1-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate
• PubChem CID: 129162145
• Molecular Formula: C36H40Cl2FN3O6
• Molecular Weight: 700.64 g/mol
• Exact Mass: 699.23
• IUPAC Name: 1-(2-methylpropanoyloxy)ethyl 4-[[(2R,3R,4R)-3-(2-chlorocyclopenta-2,4-dien-1-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate
• SMILES: COc1cc(C(=O)OC(C)OC(=O)C(C)C)ccc1NC(=O)[C@@H]1NC(CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1C1C=CC=C1Cl
• InChI: InChI=1S/C36H40Cl2FN3O6/c1-19(2)33(44)47-20(3)48-34(45)21-11-14-27(28(15-21)46-7)41-32(43)31-30(23-9-8-10-25(23)38)36(18-40,29(42-31)17-35(4,5)6)24-13-12-22(37)16-26(24)39/h8-16,19-20,23,29-31,42H,17H2,1-7H3,(H,41,43)/t20?,23?,29?,30-,31+,36-/m0/s1
• InChIKey: PWYCIXPXEMQCGQ-ZLIBHKNTSA-N
• XLogP: 7.29
• TPSA: 126.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.64
LogP ≤ 5	7.29
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 1-(2-methylpropanoyloxy)ethyl 4-[[(2R,3R,4R)-3-(2-chlorocyclopenta-2,4-dien-1-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate?

The IUPAC name of 1-(2-methylpropanoyloxy)ethyl 4-[[(2R,3R,4R)-3-(2-chlorocyclopenta-2,4-dien-1-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate (CID 129162145) is 1-(2-methylpropanoyloxy)ethyl 4-[[(2R,3R,4R)-3-(2-chlorocyclopenta-2,4-dien-1-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate.

What is the SMILES notation for 1-(2-methylpropanoyloxy)ethyl 4-[[(2R,3R,4R)-3-(2-chlorocyclopenta-2,4-dien-1-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate?

The canonical SMILES for 1-(2-methylpropanoyloxy)ethyl 4-[[(2R,3R,4R)-3-(2-chlorocyclopenta-2,4-dien-1-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate is COc1cc(C(=O)OC(C)OC(=O)C(C)C)ccc1NC(=O)[C@@H]1NC(CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1C1C=CC=C1Cl.

What is the InChIKey of 1-(2-methylpropanoyloxy)ethyl 4-[[(2R,3R,4R)-3-(2-chlorocyclopenta-2,4-dien-1-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate?

The InChIKey is PWYCIXPXEMQCGQ-ZLIBHKNTSA-N. The full InChI is InChI=1S/C36H40Cl2FN3O6/c1-19(2)33(44)47-20(3)48-34(45)21-11-14-27(28(15-21)46-7)41-32(43)31-30(23-9-8-10-25(23)38)36(18-40,29(42-31)17-35(4,5)6)24-13-12-22(37)16-26(24)39/h8-16,19-20,23,29-31,42H,17H2,1-7H3,(H,41,43)/t20?,23?,29?,30-,31+,36-/m0/s1.

What are the key properties of 1-(2-methylpropanoyloxy)ethyl 4-[[(2R,3R,4R)-3-(2-chlorocyclopenta-2,4-dien-1-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate?

1-(2-methylpropanoyloxy)ethyl 4-[[(2R,3R,4R)-3-(2-chlorocyclopenta-2,4-dien-1-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate has a molecular weight of 700.64 g/mol, XLogP of 7.29, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methylpropanoyloxy)ethyl 4-[[(2R,3R,4R)-3-(2-chlorocyclopenta-2,4-dien-1-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate is sourced from PubChem (CID 129162145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).