1-acetyloxyethyl 4-[[(2R)-3-(5-chlorocyclohepta-2,4-dien-6-yn-1-yl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate

C30H34ClN3O6 — CID 129162138

About 1-acetyloxyethyl 4-[[(2R)-3-(5-chlorocyclohepta-2,4-dien-6-yn-1-yl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate

1-acetyloxyethyl 4-[[(2R)-3-(5-chlorocyclohepta-2,4-dien-6-yn-1-yl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate (PubChem CID 129162138) has the molecular formula C30H34ClN3O6 and a molecular weight of 568.07 g/mol. Its IUPAC name is 1-acetyloxyethyl 4-[[(2R)-3-(5-chlorocyclohepta-2,4-dien-6-yn-1-yl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate.

Molecular Properties

• Compound Name: 1-acetyloxyethyl 4-[[(2R)-3-(5-chlorocyclohepta-2,4-dien-6-yn-1-yl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate
• PubChem CID: 129162138
• Molecular Formula: C30H34ClN3O6
• Molecular Weight: 568.07 g/mol
• Exact Mass: 567.21
• IUPAC Name: 1-acetyloxyethyl 4-[[(2R)-3-(5-chlorocyclohepta-2,4-dien-6-yn-1-yl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate
• SMILES: COc1cc(C(=O)OC(C)OC(C)=O)ccc1NC(=O)[C@@H]1NC(CC(C)(C)C)C(C#N)C1C1C#CC(Cl)=CC=C1
• InChI: InChI=1S/C30H34ClN3O6/c1-17(35)39-18(2)40-29(37)20-11-13-23(25(14-20)38-6)34-28(36)27-26(19-8-7-9-21(31)12-10-19)22(16-32)24(33-27)15-30(3,4)5/h7-9,11,13-14,18-19,22,24,26-27,33H,15H2,1-6H3,(H,34,36)/t18?,19?,22?,24?,26?,27-/m1/s1
• InChIKey: FLYWFGCVRAUCHA-ZVVYFVLQSA-N
• XLogP: 4.54
• TPSA: 126.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.07
LogP ≤ 5	4.54
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-acetyloxyethyl 4-[[(2R)-3-(5-chlorocyclohepta-2,4-dien-6-yn-1-yl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate?

The IUPAC name of 1-acetyloxyethyl 4-[[(2R)-3-(5-chlorocyclohepta-2,4-dien-6-yn-1-yl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate (CID 129162138) is 1-acetyloxyethyl 4-[[(2R)-3-(5-chlorocyclohepta-2,4-dien-6-yn-1-yl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate.

What is the SMILES notation for 1-acetyloxyethyl 4-[[(2R)-3-(5-chlorocyclohepta-2,4-dien-6-yn-1-yl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate?

The canonical SMILES for 1-acetyloxyethyl 4-[[(2R)-3-(5-chlorocyclohepta-2,4-dien-6-yn-1-yl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate is COc1cc(C(=O)OC(C)OC(C)=O)ccc1NC(=O)[C@@H]1NC(CC(C)(C)C)C(C#N)C1C1C#CC(Cl)=CC=C1.

What is the InChIKey of 1-acetyloxyethyl 4-[[(2R)-3-(5-chlorocyclohepta-2,4-dien-6-yn-1-yl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate?

The InChIKey is FLYWFGCVRAUCHA-ZVVYFVLQSA-N. The full InChI is InChI=1S/C30H34ClN3O6/c1-17(35)39-18(2)40-29(37)20-11-13-23(25(14-20)38-6)34-28(36)27-26(19-8-7-9-21(31)12-10-19)22(16-32)24(33-27)15-30(3,4)5/h7-9,11,13-14,18-19,22,24,26-27,33H,15H2,1-6H3,(H,34,36)/t18?,19?,22?,24?,26?,27-/m1/s1.

What are the key properties of 1-acetyloxyethyl 4-[[(2R)-3-(5-chlorocyclohepta-2,4-dien-6-yn-1-yl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate?

1-acetyloxyethyl 4-[[(2R)-3-(5-chlorocyclohepta-2,4-dien-6-yn-1-yl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate has a molecular weight of 568.07 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyloxyethyl 4-[[(2R)-3-(5-chlorocyclohepta-2,4-dien-6-yn-1-yl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate is sourced from PubChem (CID 129162138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).