tert-butyl-[[(2R,5R,8S)-2-fluoro-5-(3,4,5-trifluorophenyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-diphenylsilane

C30H33F4NOSi — CID 176727464

About tert-butyl-[[(2R,5R,8S)-2-fluoro-5-(3,4,5-trifluorophenyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-diphenylsilane

tert-butyl-[[(2R,5R,8S)-2-fluoro-5-(3,4,5-trifluorophenyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-diphenylsilane (PubChem CID 176727464) has the molecular formula C30H33F4NOSi and a molecular weight of 527.68 g/mol. Its IUPAC name is tert-butyl-[[(2R,5R,8S)-2-fluoro-5-(3,4,5-trifluorophenyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-diphenylsilane.

Molecular Properties

• Compound Name: tert-butyl-[[(2R,5R,8S)-2-fluoro-5-(3,4,5-trifluorophenyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-diphenylsilane
• PubChem CID: 176727464
• Molecular Formula: C30H33F4NOSi
• Molecular Weight: 527.68 g/mol
• Exact Mass: 527.23
• IUPAC Name: tert-butyl-[[(2R,5R,8S)-2-fluoro-5-(3,4,5-trifluorophenyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-diphenylsilane
• SMILES: CC(C)(C)[Si](OC[C@@]12CC[C@H](c3cc(F)c(F)c(F)c3)N1C[C@H](F)C2)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C30H33F4NOSi/c1-29(2,3)37(23-10-6-4-7-11-23,24-12-8-5-9-13-24)36-20-30-15-14-27(35(30)19-22(31)18-30)21-16-25(32)28(34)26(33)17-21/h4-13,16-17,22,27H,14-15,18-20H2,1-3H3/t22-,27-,30+/m1/s1
• InChIKey: MDWHIHXKJWCKIY-MBBMMDPKSA-N
• XLogP: 6.30
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.68
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(2R,5R,8S)-2-fluoro-5-(3,4,5-trifluorophenyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-diphenylsilane?

The IUPAC name of tert-butyl-[[(2R,5R,8S)-2-fluoro-5-(3,4,5-trifluorophenyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-diphenylsilane (CID 176727464) is tert-butyl-[[(2R,5R,8S)-2-fluoro-5-(3,4,5-trifluorophenyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-diphenylsilane.

What is the SMILES notation for tert-butyl-[[(2R,5R,8S)-2-fluoro-5-(3,4,5-trifluorophenyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-diphenylsilane?

The canonical SMILES for tert-butyl-[[(2R,5R,8S)-2-fluoro-5-(3,4,5-trifluorophenyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-diphenylsilane is CC(C)(C)[Si](OC[C@@]12CC[C@H](c3cc(F)c(F)c(F)c3)N1C[C@H](F)C2)(c1ccccc1)c1ccccc1.

What is the InChIKey of tert-butyl-[[(2R,5R,8S)-2-fluoro-5-(3,4,5-trifluorophenyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-diphenylsilane?

The InChIKey is MDWHIHXKJWCKIY-MBBMMDPKSA-N. The full InChI is InChI=1S/C30H33F4NOSi/c1-29(2,3)37(23-10-6-4-7-11-23,24-12-8-5-9-13-24)36-20-30-15-14-27(35(30)19-22(31)18-30)21-16-25(32)28(34)26(33)17-21/h4-13,16-17,22,27H,14-15,18-20H2,1-3H3/t22-,27-,30+/m1/s1.

What are the key properties of tert-butyl-[[(2R,5R,8S)-2-fluoro-5-(3,4,5-trifluorophenyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-diphenylsilane?

tert-butyl-[[(2R,5R,8S)-2-fluoro-5-(3,4,5-trifluorophenyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-diphenylsilane has a molecular weight of 527.68 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[[(2R,5R,8S)-2-fluoro-5-(3,4,5-trifluorophenyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-diphenylsilane is sourced from PubChem (CID 176727464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).