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

C15H20F3N3O2 — CID 176943548

IUPAC(3S)-8-(methoxymethyl)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCOCC12CCCN1[C@H](COc1cc(C(F)(F)F)ncn1)CC2
InChIInChI=1S/C15H20F3N3O2/c1-22-9-14-4-2-6-21(14)11(3-5-14)8-23-13-7-12(15(16,17)18)19-10-20-13/h7,10-11H,2-6,8-9H2,1H3/t11-,14?/m0/s1
InChIKeyZJRKJNAYEIFZRX-ZSOXZCCMSA-N
MW331.34 g/mol
LogP2.52
Rot. Bonds5

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

(3S)-8-(methoxymethyl)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine (PubChem CID 176943548) has the molecular formula C15H20F3N3O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is (3S)-8-(methoxymethyl)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine.

Molecular Properties

Compound Name(3S)-8-(methoxymethyl)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
PubChem CID176943548
Molecular FormulaC15H20F3N3O2
Molecular Weight331.34 g/mol
Exact Mass331.15
IUPAC Name(3S)-8-(methoxymethyl)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCOCC12CCCN1[C@H](COc1cc(C(F)(F)F)ncn1)CC2
InChIInChI=1S/C15H20F3N3O2/c1-22-9-14-4-2-6-21(14)11(3-5-14)8-23-13-7-12(15(16,17)18)19-10-20-13/h7,10-11H,2-6,8-9H2,1H3/t11-,14?/m0/s1
InChIKeyZJRKJNAYEIFZRX-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

8-(prop-1-en-2-yloxymethyl)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
CID 177021581
(3S)-8-(methoxymethyl)-3-[[6-(trifluoromethyl)pyridazin-3-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
CID 177021733
(3S,8S)-3-[[6-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 170421744
(3S,8S)-8-(propan-2-yloxymethyl)-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
CID 170368875
[(3S,8S)-3-[[6-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
CID 169315432
2-amino-1'-[4-chloro-6-[[(3S,8S)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile
CID 176637013
tert-butyl 2-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]diazepane-1-carboxylate
CID 176727927
ethane;4-methoxy-6-(trifluoromethyl)pyrimidine;8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 169255345
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
8-(ethoxymethyl)-3-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
CID 176568432
(3S,8S)-8-(ethoxymethyl)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 169255735
[(3S,8S)-3-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
CID 170367508

Frequently Asked Questions

What is the IUPAC name of (3S)-8-(methoxymethyl)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine?
The IUPAC name of (3S)-8-(methoxymethyl)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine (CID 176943548) is (3S)-8-(methoxymethyl)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine.
What is the SMILES notation for (3S)-8-(methoxymethyl)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine?
The canonical SMILES for (3S)-8-(methoxymethyl)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine is COCC12CCCN1[C@H](COc1cc(C(F)(F)F)ncn1)CC2.
What is the InChIKey of (3S)-8-(methoxymethyl)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine?
The InChIKey is ZJRKJNAYEIFZRX-ZSOXZCCMSA-N. The full InChI is InChI=1S/C15H20F3N3O2/c1-22-9-14-4-2-6-21(14)11(3-5-14)8-23-13-7-12(15(16,17)18)19-10-20-13/h7,10-11H,2-6,8-9H2,1H3/t11-,14?/m0/s1.
What are the key properties of (3S)-8-(methoxymethyl)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine?
(3S)-8-(methoxymethyl)-3-[[6-(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)-8-(methoxymethyl)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine is sourced from PubChem (CID 176943548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).