tert-butyl (2'R,3'S,5'S)-6-chloro-3'-(3-chloro-5-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate

C27H31Cl2FN2O3 — CID 66625798

About tert-butyl (2'R,3'S,5'S)-6-chloro-3'-(3-chloro-5-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate

tert-butyl (2'R,3'S,5'S)-6-chloro-3'-(3-chloro-5-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate (PubChem CID 66625798) has the molecular formula C27H31Cl2FN2O3 and a molecular weight of 521.46 g/mol. Its IUPAC name is tert-butyl (2'R,3'S,5'S)-6-chloro-3'-(3-chloro-5-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2'R,3'S,5'S)-6-chloro-3'-(3-chloro-5-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
• PubChem CID: 66625798
• Molecular Formula: C27H31Cl2FN2O3
• Molecular Weight: 521.46 g/mol
• Exact Mass: 520.17
• IUPAC Name: tert-butyl (2'R,3'S,5'S)-6-chloro-3'-(3-chloro-5-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
• SMILES: CC(C)(C)C[C@@H]1N[C@@H](C(=O)OC(C)(C)C)[C@@H](c2cc(F)cc(Cl)c2)C12C(=O)Nc1cc(Cl)ccc12
• InChI: InChI=1S/C27H31Cl2FN2O3/c1-25(2,3)13-20-27(18-8-7-15(28)12-19(18)31-24(27)34)21(14-9-16(29)11-17(30)10-14)22(32-20)23(33)35-26(4,5)6/h7-12,20-22,32H,13H2,1-6H3,(H,31,34)/t20-,21+,22+,27?/m0/s1
• InChIKey: ZVXNBMNXKGYPME-SYESTCKBSA-N
• XLogP: 6.22
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.46
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2'R,3'S,5'S)-6-chloro-3'-(3-chloro-5-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate?

The IUPAC name of tert-butyl (2'R,3'S,5'S)-6-chloro-3'-(3-chloro-5-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate (CID 66625798) is tert-butyl (2'R,3'S,5'S)-6-chloro-3'-(3-chloro-5-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate.

What is the SMILES notation for tert-butyl (2'R,3'S,5'S)-6-chloro-3'-(3-chloro-5-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate?

The canonical SMILES for tert-butyl (2'R,3'S,5'S)-6-chloro-3'-(3-chloro-5-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate is CC(C)(C)C[C@@H]1N[C@@H](C(=O)OC(C)(C)C)[C@@H](c2cc(F)cc(Cl)c2)C12C(=O)Nc1cc(Cl)ccc12.

What is the InChIKey of tert-butyl (2'R,3'S,5'S)-6-chloro-3'-(3-chloro-5-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate?

The InChIKey is ZVXNBMNXKGYPME-SYESTCKBSA-N. The full InChI is InChI=1S/C27H31Cl2FN2O3/c1-25(2,3)13-20-27(18-8-7-15(28)12-19(18)31-24(27)34)21(14-9-16(29)11-17(30)10-14)22(32-20)23(33)35-26(4,5)6/h7-12,20-22,32H,13H2,1-6H3,(H,31,34)/t20-,21+,22+,27?/m0/s1.

What are the key properties of tert-butyl (2'R,3'S,5'S)-6-chloro-3'-(3-chloro-5-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate?

tert-butyl (2'R,3'S,5'S)-6-chloro-3'-(3-chloro-5-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate has a molecular weight of 521.46 g/mol, XLogP of 6.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2'R,3'S,5'S)-6-chloro-3'-(3-chloro-5-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate is sourced from PubChem (CID 66625798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).