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

C15H20F3N3O — CID 170367926

IUPAC(3S,8S)-8-ethyl-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCC[C@@]12CCCN1[C@H](COc1ccnc(C(F)(F)F)n1)CC2
InChIInChI=1S/C15H20F3N3O/c1-2-14-6-3-9-21(14)11(4-7-14)10-22-12-5-8-19-13(20-12)15(16,17)18/h5,8,11H,2-4,6-7,9-10H2,1H3/t11-,14-/m0/s1
InChIKeyJWYDZFMIZNOMSD-FZMZJTMJSA-N
MW315.34 g/mol
LogP3.28
Rot. Bonds4

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

(3S,8S)-8-ethyl-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine (PubChem CID 170367926) has the molecular formula C15H20F3N3O and a molecular weight of 315.34 g/mol. Its IUPAC name is (3S,8S)-8-ethyl-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine.

Molecular Properties

Compound Name(3S,8S)-8-ethyl-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
PubChem CID170367926
Molecular FormulaC15H20F3N3O
Molecular Weight315.34 g/mol
Exact Mass315.16
IUPAC Name(3S,8S)-8-ethyl-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCC[C@@]12CCCN1[C@H](COc1ccnc(C(F)(F)F)n1)CC2
InChIInChI=1S/C15H20F3N3O/c1-2-14-6-3-9-21(14)11(4-7-14)10-22-12-5-8-19-13(20-12)15(16,17)18/h5,8,11H,2-4,6-7,9-10H2,1H3/t11-,14-/m0/s1
InChIKeyJWYDZFMIZNOMSD-FZMZJTMJSA-N
XLogP3.28
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,8S)-8-ethyl-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine?
The IUPAC name of (3S,8S)-8-ethyl-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine (CID 170367926) is (3S,8S)-8-ethyl-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine.
What is the SMILES notation for (3S,8S)-8-ethyl-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine?
The canonical SMILES for (3S,8S)-8-ethyl-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine is CC[C@@]12CCCN1[C@H](COc1ccnc(C(F)(F)F)n1)CC2.
What is the InChIKey of (3S,8S)-8-ethyl-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine?
The InChIKey is JWYDZFMIZNOMSD-FZMZJTMJSA-N. The full InChI is InChI=1S/C15H20F3N3O/c1-2-14-6-3-9-21(14)11(4-7-14)10-22-12-5-8-19-13(20-12)15(16,17)18/h5,8,11H,2-4,6-7,9-10H2,1H3/t11-,14-/m0/s1.
What are the key properties of (3S,8S)-8-ethyl-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine?
(3S,8S)-8-ethyl-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine has a molecular weight of 315.34 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S)-8-ethyl-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine is sourced from PubChem (CID 170367926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).