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

C18H26F3N3O2 — CID 170369258

IUPAC(3S,8S)-8-[(2-methylpropan-2-yl)oxymethyl]-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCC(C)(C)OC[C@@]12CCCN1[C@H](COc1cnc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C18H26F3N3O2/c1-16(2,3)26-12-17-6-4-8-24(17)13(5-7-17)11-25-15-10-22-14(9-23-15)18(19,20)21/h9-10,13H,4-8,11-12H2,1-3H3/t13-,17-/m0/s1
InChIKeyHCGAOJPOPFFBSC-GUYCJALGSA-N
MW373.42 g/mol
LogP3.69
Rot. Bonds5

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

(3S,8S)-8-[(2-methylpropan-2-yl)oxymethyl]-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine (PubChem CID 170369258) has the molecular formula C18H26F3N3O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is (3S,8S)-8-[(2-methylpropan-2-yl)oxymethyl]-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine.

Molecular Properties

Compound Name(3S,8S)-8-[(2-methylpropan-2-yl)oxymethyl]-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
PubChem CID170369258
Molecular FormulaC18H26F3N3O2
Molecular Weight373.42 g/mol
Exact Mass373.20
IUPAC Name(3S,8S)-8-[(2-methylpropan-2-yl)oxymethyl]-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCC(C)(C)OC[C@@]12CCCN1[C@H](COc1cnc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C18H26F3N3O2/c1-16(2,3)26-12-17-6-4-8-24(17)13(5-7-17)11-25-15-10-22-14(9-23-15)18(19,20)21/h9-10,13H,4-8,11-12H2,1-3H3/t13-,17-/m0/s1
InChIKeyHCGAOJPOPFFBSC-GUYCJALGSA-N
XLogP3.69
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S,8S)-8-[(2-methylpropan-2-yl)oxymethyl]-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,8S)-8-[(2-methylpropan-2-yl)oxymethyl]-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine?
The IUPAC name of (3S,8S)-8-[(2-methylpropan-2-yl)oxymethyl]-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine (CID 170369258) is (3S,8S)-8-[(2-methylpropan-2-yl)oxymethyl]-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine.
What is the SMILES notation for (3S,8S)-8-[(2-methylpropan-2-yl)oxymethyl]-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine?
The canonical SMILES for (3S,8S)-8-[(2-methylpropan-2-yl)oxymethyl]-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine is CC(C)(C)OC[C@@]12CCCN1[C@H](COc1cnc(C(F)(F)F)cn1)CC2.
What is the InChIKey of (3S,8S)-8-[(2-methylpropan-2-yl)oxymethyl]-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine?
The InChIKey is HCGAOJPOPFFBSC-GUYCJALGSA-N. The full InChI is InChI=1S/C18H26F3N3O2/c1-16(2,3)26-12-17-6-4-8-24(17)13(5-7-17)11-25-15-10-22-14(9-23-15)18(19,20)21/h9-10,13H,4-8,11-12H2,1-3H3/t13-,17-/m0/s1.
What are the key properties of (3S,8S)-8-[(2-methylpropan-2-yl)oxymethyl]-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine?
(3S,8S)-8-[(2-methylpropan-2-yl)oxymethyl]-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine has a molecular weight of 373.42 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S)-8-[(2-methylpropan-2-yl)oxymethyl]-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine is sourced from PubChem (CID 170369258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).