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

C32H33F6NO2 — CID 169315301

IUPAC(3S,8S)-3-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCC(OC[C@@H]1CC[C@]2(COC(c3ccccc3)(c3ccccc3)c3ccccc3)CCCN12)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C32H33F6NO2/c1-28(31(33,34)35,32(36,37)38)40-22-27-18-20-29(19-11-21-39(27)29)23-41-30(24-12-5-2-6-13-24,25-14-7-3-8-15-25)26-16-9-4-10-17-26/h2-10,12-17,27H,11,18-23H2,1H3/t27-,29-/m0/s1
InChIKeyXTGRNUPUTIPDMK-YTMVLYRLSA-N
MW577.61 g/mol
LogP7.89
Rot. Bonds9

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

(3S,8S)-3-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine (PubChem CID 169315301) has the molecular formula C32H33F6NO2 and a molecular weight of 577.61 g/mol. Its IUPAC name is (3S,8S)-3-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-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-methylpropan-2-yl)oxymethyl]-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
PubChem CID169315301
Molecular FormulaC32H33F6NO2
Molecular Weight577.61 g/mol
Exact Mass577.24
IUPAC Name(3S,8S)-3-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCC(OC[C@@H]1CC[C@]2(COC(c3ccccc3)(c3ccccc3)c3ccccc3)CCCN12)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C32H33F6NO2/c1-28(31(33,34)35,32(36,37)38)40-22-27-18-20-29(19-11-21-39(27)29)23-41-30(24-12-5-2-6-13-24,25-14-7-3-8-15-25)26-16-9-4-10-17-26/h2-10,12-17,27H,11,18-23H2,1H3/t27-,29-/m0/s1
InChIKeyXTGRNUPUTIPDMK-YTMVLYRLSA-N
XLogP7.89
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.61
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,8S)-3-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-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-methylpropan-2-yl)oxymethyl]-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine (CID 169315301) is (3S,8S)-3-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-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-methylpropan-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-methylpropan-2-yl)oxymethyl]-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine is CC(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-methylpropan-2-yl)oxymethyl]-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The InChIKey is XTGRNUPUTIPDMK-YTMVLYRLSA-N. The full InChI is InChI=1S/C32H33F6NO2/c1-28(31(33,34)35,32(36,37)38)40-22-27-18-20-29(19-11-21-39(27)29)23-41-30(24-12-5-2-6-13-24,25-14-7-3-8-15-25)26-16-9-4-10-17-26/h2-10,12-17,27H,11,18-23H2,1H3/t27-,29-/m0/s1.
What are the key properties of (3S,8S)-3-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
(3S,8S)-3-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine has a molecular weight of 577.61 g/mol, XLogP of 7.89, 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-methylpropan-2-yl)oxymethyl]-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine is sourced from PubChem (CID 169315301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).