8-(prop-1-en-2-yloxymethyl)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine

C17H22F3N3O2 — CID 177021581

IUPAC8-(prop-1-en-2-yloxymethyl)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
SMILESC=C(C)OCC12CCCN1C(COc1cc(C(F)(F)F)ncn1)CC2
InChIInChI=1S/C17H22F3N3O2/c1-12(2)25-10-16-5-3-7-23(16)13(4-6-16)9-24-15-8-14(17(18,19)20)21-11-22-15/h8,11,13H,1,3-7,9-10H2,2H3
InChIKeyVBAXYBHXOCYIAP-UHFFFAOYSA-N
MW357.38 g/mol
LogP3.42
Rot. Bonds6

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

8-(prop-1-en-2-yloxymethyl)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine (PubChem CID 177021581) has the molecular formula C17H22F3N3O2 and a molecular weight of 357.38 g/mol. Its IUPAC name is 8-(prop-1-en-2-yloxymethyl)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine.

Molecular Properties

Compound Name8-(prop-1-en-2-yloxymethyl)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
PubChem CID177021581
Molecular FormulaC17H22F3N3O2
Molecular Weight357.38 g/mol
Exact Mass357.17
IUPAC Name8-(prop-1-en-2-yloxymethyl)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
SMILESC=C(C)OCC12CCCN1C(COc1cc(C(F)(F)F)ncn1)CC2
InChIInChI=1S/C17H22F3N3O2/c1-12(2)25-10-16-5-3-7-23(16)13(4-6-16)9-24-15-8-14(17(18,19)20)21-11-22-15/h8,11,13H,1,3-7,9-10H2,2H3
InChIKeyVBAXYBHXOCYIAP-UHFFFAOYSA-N
XLogP3.42
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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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)-3-[[6-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 170421744
(3S)-8-(methoxymethyl)-3-[[6-(trifluoromethyl)pyridazin-3-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
CID 177021733
(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
8-(prop-1-en-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 170726733
(3S,8S)-3-[[3-(1-fluoroethyl)-2-pyridinyl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 170367520
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
[(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 8-(prop-1-en-2-yloxymethyl)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine?
The IUPAC name of 8-(prop-1-en-2-yloxymethyl)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine (CID 177021581) is 8-(prop-1-en-2-yloxymethyl)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine.
What is the SMILES notation for 8-(prop-1-en-2-yloxymethyl)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine?
The canonical SMILES for 8-(prop-1-en-2-yloxymethyl)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine is C=C(C)OCC12CCCN1C(COc1cc(C(F)(F)F)ncn1)CC2.
What is the InChIKey of 8-(prop-1-en-2-yloxymethyl)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine?
The InChIKey is VBAXYBHXOCYIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O2/c1-12(2)25-10-16-5-3-7-23(16)13(4-6-16)9-24-15-8-14(17(18,19)20)21-11-22-15/h8,11,13H,1,3-7,9-10H2,2H3.
What are the key properties of 8-(prop-1-en-2-yloxymethyl)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine?
8-(prop-1-en-2-yloxymethyl)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine has a molecular weight of 357.38 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(prop-1-en-2-yloxymethyl)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine is sourced from PubChem (CID 177021581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).