tert-butyl 2-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]acetate

C31H37F3N2O3Si — CID 166139014

About tert-butyl 2-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]acetate

tert-butyl 2-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]acetate (PubChem CID 166139014) has the molecular formula C31H37F3N2O3Si and a molecular weight of 570.73 g/mol. Its IUPAC name is tert-butyl 2-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]acetate
• PubChem CID: 166139014
• Molecular Formula: C31H37F3N2O3Si
• Molecular Weight: 570.73 g/mol
• Exact Mass: 570.25
• IUPAC Name: tert-butyl 2-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]acetate
• SMILES: CC(C)(C)OC(=O)CN1c2ncc(C(F)(F)F)cc2C[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C31H37F3N2O3Si/c1-29(2,3)39-27(37)20-36-24(18-22-17-23(31(32,33)34)19-35-28(22)36)21-38-40(30(4,5)6,25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-17,19,24H,18,20-21H2,1-6H3/t24-/m0/s1
• InChIKey: OEJWDYYKBMDGIG-DEOSSOPVSA-N
• XLogP: 5.75
• TPSA: 51.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.73
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]acetate?

The IUPAC name of tert-butyl 2-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]acetate (CID 166139014) is tert-butyl 2-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]acetate?

The canonical SMILES for tert-butyl 2-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]acetate is CC(C)(C)OC(=O)CN1c2ncc(C(F)(F)F)cc2C[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of tert-butyl 2-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]acetate?

The InChIKey is OEJWDYYKBMDGIG-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H37F3N2O3Si/c1-29(2,3)39-27(37)20-36-24(18-22-17-23(31(32,33)34)19-35-28(22)36)21-38-40(30(4,5)6,25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-17,19,24H,18,20-21H2,1-6H3/t24-/m0/s1.

What are the key properties of tert-butyl 2-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]acetate?

tert-butyl 2-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]acetate has a molecular weight of 570.73 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]acetate is sourced from PubChem (CID 166139014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).