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

C14H18F3N3O2 — CID 169315359

IUPAC[(3S,8S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
SMILESOC[C@@]12CCCN1[C@H](COc1cnc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C14H18F3N3O2/c15-14(16,17)11-6-19-12(7-18-11)22-8-10-2-4-13(9-21)3-1-5-20(10)13/h6-7,10,21H,1-5,8-9H2/t10-,13-/m0/s1
InChIKeySUZWCURZIYNWFS-GWCFXTLKSA-N
MW317.31 g/mol
LogP1.86
Rot. Bonds4

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

[(3S,8S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol (PubChem CID 169315359) has the molecular formula C14H18F3N3O2 and a molecular weight of 317.31 g/mol. Its IUPAC name is [(3S,8S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol.

Molecular Properties

Compound Name[(3S,8S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
PubChem CID169315359
Molecular FormulaC14H18F3N3O2
Molecular Weight317.31 g/mol
Exact Mass317.14
IUPAC Name[(3S,8S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
SMILESOC[C@@]12CCCN1[C@H](COc1cnc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C14H18F3N3O2/c15-14(16,17)11-6-19-12(7-18-11)22-8-10-2-4-13(9-21)3-1-5-20(10)13/h6-7,10,21H,1-5,8-9H2/t10-,13-/m0/s1
InChIKeySUZWCURZIYNWFS-GWCFXTLKSA-N
XLogP1.86
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S,8S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol?
The IUPAC name of [(3S,8S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol (CID 169315359) is [(3S,8S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol.
What is the SMILES notation for [(3S,8S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol?
The canonical SMILES for [(3S,8S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol is OC[C@@]12CCCN1[C@H](COc1cnc(C(F)(F)F)cn1)CC2.
What is the InChIKey of [(3S,8S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol?
The InChIKey is SUZWCURZIYNWFS-GWCFXTLKSA-N. The full InChI is InChI=1S/C14H18F3N3O2/c15-14(16,17)11-6-19-12(7-18-11)22-8-10-2-4-13(9-21)3-1-5-20(10)13/h6-7,10,21H,1-5,8-9H2/t10-,13-/m0/s1.
What are the key properties of [(3S,8S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol?
[(3S,8S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol has a molecular weight of 317.31 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol is sourced from PubChem (CID 169315359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).