tert-butyl (2S)-2-[[3-[7-(trifluoromethylsulfonyloxy)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

C30H35F3N2O6S — CID 90137554

About tert-butyl (2S)-2-[[3-[7-(trifluoromethylsulfonyloxy)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[3-[7-(trifluoromethylsulfonyloxy)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 90137554) has the molecular formula C30H35F3N2O6S and a molecular weight of 608.68 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[3-[7-(trifluoromethylsulfonyloxy)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[3-[7-(trifluoromethylsulfonyloxy)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 90137554
• Molecular Formula: C30H35F3N2O6S
• Molecular Weight: 608.68 g/mol
• Exact Mass: 608.22
• IUPAC Name: tert-butyl (2S)-2-[[3-[7-(trifluoromethylsulfonyloxy)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1cccc(-c2ccc(OS(=O)(=O)C(F)(F)F)c3c2CC2(CCCC2)C3)c1
• InChI: InChI=1S/C30H35F3N2O6S/c1-28(2,3)40-27(37)35-15-7-10-24(35)26(36)34-20-9-6-8-19(16-20)21-11-12-25(41-42(38,39)30(31,32)33)23-18-29(17-22(21)23)13-4-5-14-29/h6,8-9,11-12,16,24H,4-5,7,10,13-15,17-18H2,1-3H3,(H,34,36)/t24-/m0/s1
• InChIKey: LRLFBZNCIUTZDX-DEOSSOPVSA-N
• XLogP: 6.58
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.68
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[3-[7-(trifluoromethylsulfonyloxy)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[3-[7-(trifluoromethylsulfonyloxy)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 90137554) is tert-butyl (2S)-2-[[3-[7-(trifluoromethylsulfonyloxy)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[3-[7-(trifluoromethylsulfonyloxy)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[3-[7-(trifluoromethylsulfonyloxy)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1cccc(-c2ccc(OS(=O)(=O)C(F)(F)F)c3c2CC2(CCCC2)C3)c1.

What is the InChIKey of tert-butyl (2S)-2-[[3-[7-(trifluoromethylsulfonyloxy)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is LRLFBZNCIUTZDX-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H35F3N2O6S/c1-28(2,3)40-27(37)35-15-7-10-24(35)26(36)34-20-9-6-8-19(16-20)21-11-12-25(41-42(38,39)30(31,32)33)23-18-29(17-22(21)23)13-4-5-14-29/h6,8-9,11-12,16,24H,4-5,7,10,13-15,17-18H2,1-3H3,(H,34,36)/t24-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[3-[7-(trifluoromethylsulfonyloxy)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[[3-[7-(trifluoromethylsulfonyloxy)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 608.68 g/mol, XLogP of 6.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[3-[7-(trifluoromethylsulfonyloxy)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90137554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).