[(3S,8S)-3-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol

C13H22F3NO2 — CID 170367508

IUPAC[(3S,8S)-3-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
SMILESCC(C)(OC[C@@H]1CC[C@]2(CO)CCCN12)C(F)(F)F
InChIInChI=1S/C13H22F3NO2/c1-11(2,13(14,15)16)19-8-10-4-6-12(9-18)5-3-7-17(10)12/h10,18H,3-9H2,1-2H3/t10-,12-/m0/s1
InChIKeyBRIDZPSAEISRFW-JQWIXIFHSA-N
MW281.32 g/mol
LogP2.33
Rot. Bonds4

About [(3S,8S)-3-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol

[(3S,8S)-3-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol (PubChem CID 170367508) has the molecular formula C13H22F3NO2 and a molecular weight of 281.32 g/mol. Its IUPAC name is [(3S,8S)-3-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol.

Molecular Properties

Compound Name[(3S,8S)-3-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
PubChem CID170367508
Molecular FormulaC13H22F3NO2
Molecular Weight281.32 g/mol
Exact Mass281.16
IUPAC Name[(3S,8S)-3-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
SMILESCC(C)(OC[C@@H]1CC[C@]2(CO)CCCN12)C(F)(F)F
InChIInChI=1S/C13H22F3NO2/c1-11(2,13(14,15)16)19-8-10-4-6-12(9-18)5-3-7-17(10)12/h10,18H,3-9H2,1-2H3/t10-,12-/m0/s1
InChIKeyBRIDZPSAEISRFW-JQWIXIFHSA-N
XLogP2.33
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S,8S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
CID 156598778
[(3S,8S)-3-(cyclopropylmethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
CID 175977298
[(8R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
CID 167381124
[(3R,8R)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methylcarbamate
CID 166533142
8-(ethoxymethyl)-3-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
CID 176568432
[(3R,8R)-3-(pyrrolidin-1-ylmethoxymethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol;hydrofluoride
CID 177009113
[(3S,8S)-3-[[6-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
CID 169315432
[(3S,8R)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-decyl-N-methylcarbamate
CID 175977717
[(3S,8S)-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate
CID 170368827
(3R,8S)-3-(3,3-dimethylbutyl)-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
CID 176734725
[8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-tert-butyl-2-methylpiperazine-1-carboxylate
CID 176799935
[8-(methylaminomethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanol
CID 167179789

Frequently Asked Questions

What is the IUPAC name of [(3S,8S)-3-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol?
The IUPAC name of [(3S,8S)-3-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol (CID 170367508) is [(3S,8S)-3-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol.
What is the SMILES notation for [(3S,8S)-3-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol?
The canonical SMILES for [(3S,8S)-3-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol is CC(C)(OC[C@@H]1CC[C@]2(CO)CCCN12)C(F)(F)F.
What is the InChIKey of [(3S,8S)-3-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol?
The InChIKey is BRIDZPSAEISRFW-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H22F3NO2/c1-11(2,13(14,15)16)19-8-10-4-6-12(9-18)5-3-7-17(10)12/h10,18H,3-9H2,1-2H3/t10-,12-/m0/s1.
What are the key properties of [(3S,8S)-3-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol?
[(3S,8S)-3-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol has a molecular weight of 281.32 g/mol, XLogP of 2.33, 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-trifluoro-2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol is sourced from PubChem (CID 170367508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).