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

C15H20F3N3O2 — CID 177021733

IUPAC(3S)-8-(methoxymethyl)-3-[[6-(trifluoromethyl)pyridazin-3-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCOCC12CCCN1[C@H](COc1ccc(C(F)(F)F)nn1)CC2
InChIInChI=1S/C15H20F3N3O2/c1-22-10-14-6-2-8-21(14)11(5-7-14)9-23-13-4-3-12(19-20-13)15(16,17)18/h3-4,11H,2,5-10H2,1H3/t11-,14?/m0/s1
InChIKeyCCQTYKLLQQUZCA-ZSOXZCCMSA-N
MW331.34 g/mol
LogP2.52
Rot. Bonds5

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

(3S)-8-(methoxymethyl)-3-[[6-(trifluoromethyl)pyridazin-3-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine (PubChem CID 177021733) has the molecular formula C15H20F3N3O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is (3S)-8-(methoxymethyl)-3-[[6-(trifluoromethyl)pyridazin-3-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine.

Molecular Properties

Compound Name(3S)-8-(methoxymethyl)-3-[[6-(trifluoromethyl)pyridazin-3-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
PubChem CID177021733
Molecular FormulaC15H20F3N3O2
Molecular Weight331.34 g/mol
Exact Mass331.15
IUPAC Name(3S)-8-(methoxymethyl)-3-[[6-(trifluoromethyl)pyridazin-3-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCOCC12CCCN1[C@H](COc1ccc(C(F)(F)F)nn1)CC2
InChIInChI=1S/C15H20F3N3O2/c1-22-10-14-6-2-8-21(14)11(5-7-14)9-23-13-4-3-12(19-20-13)15(16,17)18/h3-4,11H,2,5-10H2,1H3/t11-,14?/m0/s1
InChIKeyCCQTYKLLQQUZCA-ZSOXZCCMSA-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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Related Compounds

(3S)-8-(methoxymethyl)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
CID 176943548
(3S,8S)-8-(propan-2-yloxymethyl)-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
CID 170368875
8-(prop-1-en-2-yloxymethyl)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
CID 177021581
(3S,8S)-3-[[6-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 170421744
(3S,8S)-3-[[3-(1-fluoroethyl)-2-pyridinyl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 170367520
[(3S,8S)-3-[[6-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
CID 169315432
[(3R)-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-ethylpiperazine-1-carboxylate
CID 169000360
2-[3-[[(3S)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid
CID 169000448
[(8R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
CID 167381124
3-methoxy-6-[(1-methylpiperidin-2-yl)methoxy]pyridazine
CID 117063213
8-(ethoxymethyl)-3-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
CID 176568432
[(3S,8S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
CID 156598778

Frequently Asked Questions

What is the IUPAC name of (3S)-8-(methoxymethyl)-3-[[6-(trifluoromethyl)pyridazin-3-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine?
The IUPAC name of (3S)-8-(methoxymethyl)-3-[[6-(trifluoromethyl)pyridazin-3-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine (CID 177021733) is (3S)-8-(methoxymethyl)-3-[[6-(trifluoromethyl)pyridazin-3-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine.
What is the SMILES notation for (3S)-8-(methoxymethyl)-3-[[6-(trifluoromethyl)pyridazin-3-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine?
The canonical SMILES for (3S)-8-(methoxymethyl)-3-[[6-(trifluoromethyl)pyridazin-3-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine is COCC12CCCN1[C@H](COc1ccc(C(F)(F)F)nn1)CC2.
What is the InChIKey of (3S)-8-(methoxymethyl)-3-[[6-(trifluoromethyl)pyridazin-3-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine?
The InChIKey is CCQTYKLLQQUZCA-ZSOXZCCMSA-N. The full InChI is InChI=1S/C15H20F3N3O2/c1-22-10-14-6-2-8-21(14)11(5-7-14)9-23-13-4-3-12(19-20-13)15(16,17)18/h3-4,11H,2,5-10H2,1H3/t11-,14?/m0/s1.
What are the key properties of (3S)-8-(methoxymethyl)-3-[[6-(trifluoromethyl)pyridazin-3-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine?
(3S)-8-(methoxymethyl)-3-[[6-(trifluoromethyl)pyridazin-3-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)-8-(methoxymethyl)-3-[[6-(trifluoromethyl)pyridazin-3-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine is sourced from PubChem (CID 177021733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).