(3S,8S)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine

C32H30F9NO2 — CID 169315319

IUPAC(3S,8S)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
SMILESFC(F)(F)C(OC[C@@H]1CC[C@]2(COC(c3ccccc3)(c3ccccc3)c3ccccc3)CCCN12)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C32H30F9NO2/c33-30(34,35)29(31(36,37)38,32(39,40)41)43-21-26-17-19-27(18-10-20-42(26)27)22-44-28(23-11-4-1-5-12-23,24-13-6-2-7-14-24)25-15-8-3-9-16-25/h1-9,11-16,26H,10,17-22H2/t26-,27-/m0/s1
InChIKeyXIJVYPIQYAOFPO-SVBPBHIXSA-N
MW631.58 g/mol
LogP8.43
Rot. Bonds9

About (3S,8S)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine

(3S,8S)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine (PubChem CID 169315319) has the molecular formula C32H30F9NO2 and a molecular weight of 631.58 g/mol. Its IUPAC name is (3S,8S)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine.

Molecular Properties

Compound Name(3S,8S)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
PubChem CID169315319
Molecular FormulaC32H30F9NO2
Molecular Weight631.58 g/mol
Exact Mass631.21
IUPAC Name(3S,8S)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
SMILESFC(F)(F)C(OC[C@@H]1CC[C@]2(COC(c3ccccc3)(c3ccccc3)c3ccccc3)CCCN12)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C32H30F9NO2/c33-30(34,35)29(31(36,37)38,32(39,40)41)43-21-26-17-19-27(18-10-20-42(26)27)22-44-28(23-11-4-1-5-12-23,24-13-6-2-7-14-24)25-15-8-3-9-16-25/h1-9,11-16,26H,10,17-22H2/t26-,27-/m0/s1
InChIKeyXIJVYPIQYAOFPO-SVBPBHIXSA-N
XLogP8.43
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.58
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (3S,8S)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,8S)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The IUPAC name of (3S,8S)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine (CID 169315319) is (3S,8S)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine.
What is the SMILES notation for (3S,8S)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The canonical SMILES for (3S,8S)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine is FC(F)(F)C(OC[C@@H]1CC[C@]2(COC(c3ccccc3)(c3ccccc3)c3ccccc3)CCCN12)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (3S,8S)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The InChIKey is XIJVYPIQYAOFPO-SVBPBHIXSA-N. The full InChI is InChI=1S/C32H30F9NO2/c33-30(34,35)29(31(36,37)38,32(39,40)41)43-21-26-17-19-27(18-10-20-42(26)27)22-44-28(23-11-4-1-5-12-23,24-13-6-2-7-14-24)25-15-8-3-9-16-25/h1-9,11-16,26H,10,17-22H2/t26-,27-/m0/s1.
What are the key properties of (3S,8S)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
(3S,8S)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine has a molecular weight of 631.58 g/mol, XLogP of 8.43, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine is sourced from PubChem (CID 169315319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).