tert-butyl 3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-1-methylpyridin-1-ium-3-yl]-1-(2,2,2-trifluoroethyl)indol-5-yl]pyrrolidine-1-carboxylate

C35H47F3N3O5+ — CID 166115590

About tert-butyl 3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-1-methylpyridin-1-ium-3-yl]-1-(2,2,2-trifluoroethyl)indol-5-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-1-methylpyridin-1-ium-3-yl]-1-(2,2,2-trifluoroethyl)indol-5-yl]pyrrolidine-1-carboxylate (PubChem CID 166115590) has the molecular formula C35H47F3N3O5+ and a molecular weight of 646.77 g/mol. Its IUPAC name is tert-butyl 3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-1-methylpyridin-1-ium-3-yl]-1-(2,2,2-trifluoroethyl)indol-5-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-1-methylpyridin-1-ium-3-yl]-1-(2,2,2-trifluoroethyl)indol-5-yl]pyrrolidine-1-carboxylate
• PubChem CID: 166115590
• Molecular Formula: C35H47F3N3O5+
• Molecular Weight: 646.77 g/mol
• Exact Mass: 646.35
• IUPAC Name: tert-butyl 3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-1-methylpyridin-1-ium-3-yl]-1-(2,2,2-trifluoroethyl)indol-5-yl]pyrrolidine-1-carboxylate
• SMILES: CO[C@@H](C)c1c(-c2c(CC(C)(C)COC(C)=O)c3cc(C4CCN(C(=O)OC(C)(C)C)C4)ccc3n2CC(F)(F)F)ccc[n+]1C
• InChI: InChI=1S/C35H47F3N3O5/c1-22(44-9)30-26(11-10-15-39(30)8)31-28(18-34(6,7)21-45-23(2)42)27-17-24(12-13-29(27)41(31)20-35(36,37)38)25-14-16-40(19-25)32(43)46-33(3,4)5/h10-13,15,17,22,25H,14,16,18-21H2,1-9H3/q+1/t22-,25?/m0/s1
• InChIKey: NALHVOWEZUPATI-XADRRFQNSA-N
• XLogP: 7.26
• TPSA: 73.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.77
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-1-methylpyridin-1-ium-3-yl]-1-(2,2,2-trifluoroethyl)indol-5-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-1-methylpyridin-1-ium-3-yl]-1-(2,2,2-trifluoroethyl)indol-5-yl]pyrrolidine-1-carboxylate (CID 166115590) is tert-butyl 3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-1-methylpyridin-1-ium-3-yl]-1-(2,2,2-trifluoroethyl)indol-5-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-1-methylpyridin-1-ium-3-yl]-1-(2,2,2-trifluoroethyl)indol-5-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-1-methylpyridin-1-ium-3-yl]-1-(2,2,2-trifluoroethyl)indol-5-yl]pyrrolidine-1-carboxylate is CO[C@@H](C)c1c(-c2c(CC(C)(C)COC(C)=O)c3cc(C4CCN(C(=O)OC(C)(C)C)C4)ccc3n2CC(F)(F)F)ccc[n+]1C.

What is the InChIKey of tert-butyl 3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-1-methylpyridin-1-ium-3-yl]-1-(2,2,2-trifluoroethyl)indol-5-yl]pyrrolidine-1-carboxylate?

The InChIKey is NALHVOWEZUPATI-XADRRFQNSA-N. The full InChI is InChI=1S/C35H47F3N3O5/c1-22(44-9)30-26(11-10-15-39(30)8)31-28(18-34(6,7)21-45-23(2)42)27-17-24(12-13-29(27)41(31)20-35(36,37)38)25-14-16-40(19-25)32(43)46-33(3,4)5/h10-13,15,17,22,25H,14,16,18-21H2,1-9H3/q+1/t22-,25?/m0/s1.

What are the key properties of tert-butyl 3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-1-methylpyridin-1-ium-3-yl]-1-(2,2,2-trifluoroethyl)indol-5-yl]pyrrolidine-1-carboxylate?

tert-butyl 3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-1-methylpyridin-1-ium-3-yl]-1-(2,2,2-trifluoroethyl)indol-5-yl]pyrrolidine-1-carboxylate has a molecular weight of 646.77 g/mol, XLogP of 7.26, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-1-methylpyridin-1-ium-3-yl]-1-(2,2,2-trifluoroethyl)indol-5-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 166115590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).