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

C11H18F3NO2 — CID 169255280

IUPAC[(3S,8S)-3-(2,2,2-trifluoroethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
SMILESOC[C@@]12CCCN1[C@H](COCC(F)(F)F)CC2
InChIInChI=1S/C11H18F3NO2/c12-11(13,14)8-17-6-9-2-4-10(7-16)3-1-5-15(9)10/h9,16H,1-8H2/t9-,10-/m0/s1
InChIKeyYKFBTRQYRVCTAB-UWVGGRQHSA-N
MW253.26 g/mol
LogP1.55
Rot. Bonds4

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

[(3S,8S)-3-(2,2,2-trifluoroethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol (PubChem CID 169255280) has the molecular formula C11H18F3NO2 and a molecular weight of 253.26 g/mol. Its IUPAC name is [(3S,8S)-3-(2,2,2-trifluoroethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol.

Molecular Properties

Compound Name[(3S,8S)-3-(2,2,2-trifluoroethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
PubChem CID169255280
Molecular FormulaC11H18F3NO2
Molecular Weight253.26 g/mol
Exact Mass253.13
IUPAC Name[(3S,8S)-3-(2,2,2-trifluoroethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
SMILESOC[C@@]12CCCN1[C@H](COCC(F)(F)F)CC2
InChIInChI=1S/C11H18F3NO2/c12-11(13,14)8-17-6-9-2-4-10(7-16)3-1-5-15(9)10/h9,16H,1-8H2/t9-,10-/m0/s1
InChIKeyYKFBTRQYRVCTAB-UWVGGRQHSA-N
XLogP1.55
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-(Fluoromethyl)tetrahydro-1H-pyrrolizin-7a(5H)-yl)methanol
CID 154644059
(2-Fluoro-5-methyltetrahydro-1H-pyrrolizin-7a(5H)-yl)methanol
CID 155487473
1H-Pyrrolizine-7A(5H)-methanol, 2-fluorotetrahydro-5-methyl-, (2R,7AR)-
CID 168880850
(3R,8R)-3-(difluoromethyl)-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 168880905
[(2S)-2-fluoro-5-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
CID 168880955
(3R,8R)-3-(difluoromethoxymethyl)-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 168881223
[(2R)-2-fluoro-5-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
CID 168881333
[(3S,8S)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
CID 169254853
[(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
(3S,8S)-8-(ethoxymethyl)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 169255735
(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
[(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-(2,2,2-trifluoroethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol?
The IUPAC name of [(3S,8S)-3-(2,2,2-trifluoroethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol (CID 169255280) is [(3S,8S)-3-(2,2,2-trifluoroethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol.
What is the SMILES notation for [(3S,8S)-3-(2,2,2-trifluoroethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol?
The canonical SMILES for [(3S,8S)-3-(2,2,2-trifluoroethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol is OC[C@@]12CCCN1[C@H](COCC(F)(F)F)CC2.
What is the InChIKey of [(3S,8S)-3-(2,2,2-trifluoroethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol?
The InChIKey is YKFBTRQYRVCTAB-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H18F3NO2/c12-11(13,14)8-17-6-9-2-4-10(7-16)3-1-5-15(9)10/h9,16H,1-8H2/t9-,10-/m0/s1.
What are the key properties of [(3S,8S)-3-(2,2,2-trifluoroethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol?
[(3S,8S)-3-(2,2,2-trifluoroethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol has a molecular weight of 253.26 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S)-3-(2,2,2-trifluoroethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol is sourced from PubChem (CID 169255280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).