(3S,8S)-8-(propan-2-yloxymethyl)-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine

C17H24F3N3O2 — CID 170368875

IUPAC(3S,8S)-8-(propan-2-yloxymethyl)-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCC(C)OC[C@@]12CCCN1[C@H](COc1cnc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C17H24F3N3O2/c1-12(2)25-11-16-5-3-7-23(16)13(4-6-16)10-24-15-9-21-14(8-22-15)17(18,19)20/h8-9,12-13H,3-7,10-11H2,1-2H3/t13-,16-/m0/s1
InChIKeyDSLPVGPPULWNFH-BBRMVZONSA-N
MW359.39 g/mol
LogP3.30
Rot. Bonds6

About (3S,8S)-8-(propan-2-yloxymethyl)-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine

(3S,8S)-8-(propan-2-yloxymethyl)-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine (PubChem CID 170368875) has the molecular formula C17H24F3N3O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is (3S,8S)-8-(propan-2-yloxymethyl)-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine.

Molecular Properties

Compound Name(3S,8S)-8-(propan-2-yloxymethyl)-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
PubChem CID170368875
Molecular FormulaC17H24F3N3O2
Molecular Weight359.39 g/mol
Exact Mass359.18
IUPAC Name(3S,8S)-8-(propan-2-yloxymethyl)-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCC(C)OC[C@@]12CCCN1[C@H](COc1cnc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C17H24F3N3O2/c1-12(2)25-11-16-5-3-7-23(16)13(4-6-16)10-24-15-9-21-14(8-22-15)17(18,19)20/h8-9,12-13H,3-7,10-11H2,1-2H3/t13-,16-/m0/s1
InChIKeyDSLPVGPPULWNFH-BBRMVZONSA-N
XLogP3.30
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,8S)-8-(propan-2-yloxymethyl)-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine?
The IUPAC name of (3S,8S)-8-(propan-2-yloxymethyl)-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine (CID 170368875) is (3S,8S)-8-(propan-2-yloxymethyl)-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine.
What is the SMILES notation for (3S,8S)-8-(propan-2-yloxymethyl)-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine?
The canonical SMILES for (3S,8S)-8-(propan-2-yloxymethyl)-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine is CC(C)OC[C@@]12CCCN1[C@H](COc1cnc(C(F)(F)F)cn1)CC2.
What is the InChIKey of (3S,8S)-8-(propan-2-yloxymethyl)-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine?
The InChIKey is DSLPVGPPULWNFH-BBRMVZONSA-N. The full InChI is InChI=1S/C17H24F3N3O2/c1-12(2)25-11-16-5-3-7-23(16)13(4-6-16)10-24-15-9-21-14(8-22-15)17(18,19)20/h8-9,12-13H,3-7,10-11H2,1-2H3/t13-,16-/m0/s1.
What are the key properties of (3S,8S)-8-(propan-2-yloxymethyl)-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine?
(3S,8S)-8-(propan-2-yloxymethyl)-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine has a molecular weight of 359.39 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S)-8-(propan-2-yloxymethyl)-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine is sourced from PubChem (CID 170368875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).