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

C25H29BrClFN2O2S — CID 59249271

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

tert-butyl (2R,3R,4R,5S)-3-(4-bromothiophen-2-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate (PubChem CID 59249271) has the molecular formula C25H29BrClFN2O2S and a molecular weight of 555.90 g/mol. Its IUPAC name is tert-butyl (2R,3R,4R,5S)-3-(4-bromothiophen-2-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,3R,4R,5S)-3-(4-bromothiophen-2-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
• PubChem CID: 59249271
• Molecular Formula: C25H29BrClFN2O2S
• Molecular Weight: 555.90 g/mol
• Exact Mass: 554.08
• IUPAC Name: tert-butyl (2R,3R,4R,5S)-3-(4-bromothiophen-2-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
• SMILES: CC(C)(C)C[C@H]1[C@]([C@H]([C@@H](N1)C(=O)OC(C)(C)C)C2=CC(=CS2)Br)(C#N)C3=C(C=C(C=C3)Cl)F
• InChI: InChI=1S/C25H29BrClFN2O2S/c1-23(2,3)11-19-25(13-29,16-8-7-15(27)10-17(16)28)20(18-9-14(26)12-33-18)21(30-19)22(31)32-24(4,5)6/h7-10,12,19-21,30H,11H2,1-6H3/t19-,20-,21+,25-/m0/s1
• InChIKey: DOQALHKRHZGXLS-HULNYRCFSA-N
• XLogP: 6.80
• TPSA: 90.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: 779

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.90
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2R,3R,4R,5S)-3-(4-bromothiophen-2-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate (CID 59249271) is tert-butyl (2R,3R,4R,5S)-3-(4-bromothiophen-2-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate.

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

The canonical SMILES for tert-butyl (2R,3R,4R,5S)-3-(4-bromothiophen-2-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate is CC(C)(C)C[C@H]1[C@]([C@H]([C@@H](N1)C(=O)OC(C)(C)C)C2=CC(=CS2)Br)(C#N)C3=C(C=C(C=C3)Cl)F.

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

The InChIKey is DOQALHKRHZGXLS-HULNYRCFSA-N. The full InChI is InChI=1S/C25H29BrClFN2O2S/c1-23(2,3)11-19-25(13-29,16-8-7-15(27)10-17(16)28)20(18-9-14(26)12-33-18)21(30-19)22(31)32-24(4,5)6/h7-10,12,19-21,30H,11H2,1-6H3/t19-,20-,21+,25-/m0/s1.

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

tert-butyl (2R,3R,4R,5S)-3-(4-bromothiophen-2-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate has a molecular weight of 555.90 g/mol, XLogP of 6.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,3R,4R,5S)-3-(4-bromothiophen-2-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 59249271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).