(3S,8S)-8-(methoxymethyl)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine

C15H20F3N3O2 — CID 169254790

IUPAC(3S,8S)-8-(methoxymethyl)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCOC[C@@]12CCCN1[C@H](COc1ccnc(C(F)(F)F)n1)CC2
InChIInChI=1S/C15H20F3N3O2/c1-22-10-14-5-2-8-21(14)11(3-6-14)9-23-12-4-7-19-13(20-12)15(16,17)18/h4,7,11H,2-3,5-6,8-10H2,1H3/t11-,14-/m0/s1
InChIKeyNDNCNJPOXAWZAJ-FZMZJTMJSA-N
MW331.34 g/mol
LogP2.52
Rot. Bonds5

About (3S,8S)-8-(methoxymethyl)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine

(3S,8S)-8-(methoxymethyl)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine (PubChem CID 169254790) has the molecular formula C15H20F3N3O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is (3S,8S)-8-(methoxymethyl)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine.

Molecular Properties

Compound Name(3S,8S)-8-(methoxymethyl)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
PubChem CID169254790
Molecular FormulaC15H20F3N3O2
Molecular Weight331.34 g/mol
Exact Mass331.15
IUPAC Name(3S,8S)-8-(methoxymethyl)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCOC[C@@]12CCCN1[C@H](COc1ccnc(C(F)(F)F)n1)CC2
InChIInChI=1S/C15H20F3N3O2/c1-22-10-14-5-2-8-21(14)11(3-6-14)9-23-12-4-7-19-13(20-12)15(16,17)18/h4,7,11H,2-3,5-6,8-10H2,1H3/t11-,14-/m0/s1
InChIKeyNDNCNJPOXAWZAJ-FZMZJTMJSA-N
XLogP2.52
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,8S)-8-(methoxymethyl)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine?
The IUPAC name of (3S,8S)-8-(methoxymethyl)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine (CID 169254790) is (3S,8S)-8-(methoxymethyl)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine.
What is the SMILES notation for (3S,8S)-8-(methoxymethyl)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine?
The canonical SMILES for (3S,8S)-8-(methoxymethyl)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine is COC[C@@]12CCCN1[C@H](COc1ccnc(C(F)(F)F)n1)CC2.
What is the InChIKey of (3S,8S)-8-(methoxymethyl)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine?
The InChIKey is NDNCNJPOXAWZAJ-FZMZJTMJSA-N. The full InChI is InChI=1S/C15H20F3N3O2/c1-22-10-14-5-2-8-21(14)11(3-6-14)9-23-12-4-7-19-13(20-12)15(16,17)18/h4,7,11H,2-3,5-6,8-10H2,1H3/t11-,14-/m0/s1.
What are the key properties of (3S,8S)-8-(methoxymethyl)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine?
(3S,8S)-8-(methoxymethyl)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine has a molecular weight of 331.34 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S)-8-(methoxymethyl)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine is sourced from PubChem (CID 169254790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).