tert-butyl (2R,3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-4-cyano-3-(3,4-dichlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate

C27H30Cl3FN2O2 — CID 59249632

About tert-butyl (2R,3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-4-cyano-3-(3,4-dichlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate

tert-butyl (2R,3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-4-cyano-3-(3,4-dichlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate (PubChem CID 59249632) has the molecular formula C27H30Cl3FN2O2 and a molecular weight of 539.91 g/mol. Its IUPAC name is tert-butyl (2R,3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-4-cyano-3-(3,4-dichlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-4-cyano-3-(3,4-dichlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
• PubChem CID: 59249632
• Molecular Formula: C27H30Cl3FN2O2
• Molecular Weight: 539.91 g/mol
• Exact Mass: 538.14
• IUPAC Name: tert-butyl (2R,3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-4-cyano-3-(3,4-dichlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
• SMILES: CC(C)(C)C[C@@H]1N[C@@H](C(=O)OC(C)(C)C)[C@H](c2ccc(Cl)c(Cl)c2)[C@@]1(C#N)c1ccc(Cl)cc1F
• InChI: InChI=1S/C27H30Cl3FN2O2/c1-25(2,3)13-21-27(14-32,17-9-8-16(28)12-20(17)31)22(15-7-10-18(29)19(30)11-15)23(33-21)24(34)35-26(4,5)6/h7-12,21-23,33H,13H2,1-6H3/t21-,22-,23+,27-/m0/s1
• InChIKey: SRAAKIOCDVSXMY-TZKYFUQOSA-N
• XLogP: 7.45
• TPSA: 62.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.91
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-4-cyano-3-(3,4-dichlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?

The IUPAC name of tert-butyl (2R,3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-4-cyano-3-(3,4-dichlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate (CID 59249632) is tert-butyl (2R,3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-4-cyano-3-(3,4-dichlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate.

What is the SMILES notation for tert-butyl (2R,3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-4-cyano-3-(3,4-dichlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?

The canonical SMILES for tert-butyl (2R,3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-4-cyano-3-(3,4-dichlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate is CC(C)(C)C[C@@H]1N[C@@H](C(=O)OC(C)(C)C)[C@H](c2ccc(Cl)c(Cl)c2)[C@@]1(C#N)c1ccc(Cl)cc1F.

What is the InChIKey of tert-butyl (2R,3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-4-cyano-3-(3,4-dichlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?

The InChIKey is SRAAKIOCDVSXMY-TZKYFUQOSA-N. The full InChI is InChI=1S/C27H30Cl3FN2O2/c1-25(2,3)13-21-27(14-32,17-9-8-16(28)12-20(17)31)22(15-7-10-18(29)19(30)11-15)23(33-21)24(34)35-26(4,5)6/h7-12,21-23,33H,13H2,1-6H3/t21-,22-,23+,27-/m0/s1.

What are the key properties of tert-butyl (2R,3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-4-cyano-3-(3,4-dichlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?

tert-butyl (2R,3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-4-cyano-3-(3,4-dichlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate has a molecular weight of 539.91 g/mol, XLogP of 7.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-4-cyano-3-(3,4-dichlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 59249632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).