[(3S,8S)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol

C12H17F6NO2 — CID 169254853

IUPAC[(3S,8S)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
SMILESOC[C@@]12CCCN1[C@H](COC(C(F)(F)F)C(F)(F)F)CC2
InChIInChI=1S/C12H17F6NO2/c13-11(14,15)9(12(16,17)18)21-6-8-2-4-10(7-20)3-1-5-19(8)10/h8-9,20H,1-7H2/t8-,10-/m0/s1
InChIKeyHFNSKUTYILGOKD-WPRPVWTQSA-N
MW321.26 g/mol
LogP2.49
Rot. Bonds4

About [(3S,8S)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol

[(3S,8S)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol (PubChem CID 169254853) has the molecular formula C12H17F6NO2 and a molecular weight of 321.26 g/mol. Its IUPAC name is [(3S,8S)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol.

Molecular Properties

Compound Name[(3S,8S)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
PubChem CID169254853
Molecular FormulaC12H17F6NO2
Molecular Weight321.26 g/mol
Exact Mass321.12
IUPAC Name[(3S,8S)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
SMILESOC[C@@]12CCCN1[C@H](COC(C(F)(F)F)C(F)(F)F)CC2
InChIInChI=1S/C12H17F6NO2/c13-11(14,15)9(12(16,17)18)21-6-8-2-4-10(7-20)3-1-5-19(8)10/h8-9,20H,1-7H2/t8-,10-/m0/s1
InChIKeyHFNSKUTYILGOKD-WPRPVWTQSA-N
XLogP2.49
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3S,8S)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol with MolForge

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Related Compounds

(3R,8R)-3-(difluoromethoxymethyl)-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 168881223
[(3S,8S)-3-(2,2,2-trifluoroethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
CID 169255280
[(3S,8S)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
CID 169255290
[(2R,8R)-2-(trifluoromethoxy)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
CID 169255573
[(2S,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
CID 169255670
1,1,1,3,3,3-Hexafluoro-2-methoxy-2-(trifluoromethyl)propane;1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethanol
CID 169255720
[(2S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
CID 169255734
1,1,1,3,3,3-Hexafluoro-2-methoxy-2-methylpropane;1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethanol
CID 169255888
Ethane;1,1,1,3,3,3-hexafluoro-2-methoxy-2-methylpropane;1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethanol
CID 169255902
(3S,8S)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 169256000
Ethane;1,1,1,3,3,3-hexafluoro-2-methoxy-2-(trifluoromethyl)propane;1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethanol
CID 169256002
[(3S,8S)-3-(2,2,2-trifluoroethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol;hydrochloride
CID 169315060

Frequently Asked Questions

What is the IUPAC name of [(3S,8S)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol?
The IUPAC name of [(3S,8S)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol (CID 169254853) is [(3S,8S)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol.
What is the SMILES notation for [(3S,8S)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol?
The canonical SMILES for [(3S,8S)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol is OC[C@@]12CCCN1[C@H](COC(C(F)(F)F)C(F)(F)F)CC2.
What is the InChIKey of [(3S,8S)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol?
The InChIKey is HFNSKUTYILGOKD-WPRPVWTQSA-N. The full InChI is InChI=1S/C12H17F6NO2/c13-11(14,15)9(12(16,17)18)21-6-8-2-4-10(7-20)3-1-5-19(8)10/h8-9,20H,1-7H2/t8-,10-/m0/s1.
What are the key properties of [(3S,8S)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol?
[(3S,8S)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol has a molecular weight of 321.26 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 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-hexafluoropropan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol is sourced from PubChem (CID 169254853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).