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

C15H21F2N3O3 — CID 170342666

IUPAC(3S,8S)-3-[[5-(difluoromethoxy)pyrazin-2-yl]oxymethyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCOC[C@@]12CCCN1[C@H](COc1cnc(OC(F)F)cn1)CC2
InChIInChI=1S/C15H21F2N3O3/c1-21-10-15-4-2-6-20(15)11(3-5-15)9-22-12-7-19-13(8-18-12)23-14(16)17/h7-8,11,14H,2-6,9-10H2,1H3/t11-,15-/m0/s1
InChIKeyWJGDEGRANFQPJL-NHYWBVRUSA-N
MW329.35 g/mol
LogP2.10
Rot. Bonds7

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

(3S,8S)-3-[[5-(difluoromethoxy)pyrazin-2-yl]oxymethyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine (PubChem CID 170342666) has the molecular formula C15H21F2N3O3 and a molecular weight of 329.35 g/mol. Its IUPAC name is (3S,8S)-3-[[5-(difluoromethoxy)pyrazin-2-yl]oxymethyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine.

Molecular Properties

Compound Name(3S,8S)-3-[[5-(difluoromethoxy)pyrazin-2-yl]oxymethyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
PubChem CID170342666
Molecular FormulaC15H21F2N3O3
Molecular Weight329.35 g/mol
Exact Mass329.16
IUPAC Name(3S,8S)-3-[[5-(difluoromethoxy)pyrazin-2-yl]oxymethyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCOC[C@@]12CCCN1[C@H](COc1cnc(OC(F)F)cn1)CC2
InChIInChI=1S/C15H21F2N3O3/c1-21-10-15-4-2-6-20(15)11(3-5-15)9-22-12-7-19-13(8-18-12)23-14(16)17/h7-8,11,14H,2-6,9-10H2,1H3/t11-,15-/m0/s1
InChIKeyWJGDEGRANFQPJL-NHYWBVRUSA-N
XLogP2.10
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,8S)-8-(methoxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
CID 169255108
(3S,8S)-8-(methoxymethyl)-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
CID 169255924
[(3S,8S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
CID 169315359
(3S,8S)-3-[[3-(difluoromethyl)pyrazin-2-yl]oxymethyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 170342662
(3S,8S)-3-[[5-(1-fluoroethoxy)pyrazin-2-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 170367545
(3S,8S)-3-[[3-(difluoromethyl)pyrazin-2-yl]oxymethyl]-8-ethyl-1,2,3,5,6,7-hexahydropyrrolizine
CID 170368014
(3S,8S)-3-[[3-(difluoromethyl)pyrazin-2-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 170368684
(8S)-8-(propan-2-yloxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
CID 170368685
(3S,8S)-8-(propan-2-yloxymethyl)-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
CID 170368875
(3S,8S)-8-(propan-2-yloxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
CID 170368876
(3S,8S)-8-[(2-methylpropan-2-yl)oxymethyl]-3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
CID 170369258
(3S,8S)-3-[[5-(difluoromethoxy)pyrazin-2-yl]oxymethyl]-8-(ethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 170421816

Frequently Asked Questions

What is the IUPAC name of (3S,8S)-3-[[5-(difluoromethoxy)pyrazin-2-yl]oxymethyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The IUPAC name of (3S,8S)-3-[[5-(difluoromethoxy)pyrazin-2-yl]oxymethyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine (CID 170342666) is (3S,8S)-3-[[5-(difluoromethoxy)pyrazin-2-yl]oxymethyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine.
What is the SMILES notation for (3S,8S)-3-[[5-(difluoromethoxy)pyrazin-2-yl]oxymethyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The canonical SMILES for (3S,8S)-3-[[5-(difluoromethoxy)pyrazin-2-yl]oxymethyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine is COC[C@@]12CCCN1[C@H](COc1cnc(OC(F)F)cn1)CC2.
What is the InChIKey of (3S,8S)-3-[[5-(difluoromethoxy)pyrazin-2-yl]oxymethyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The InChIKey is WJGDEGRANFQPJL-NHYWBVRUSA-N. The full InChI is InChI=1S/C15H21F2N3O3/c1-21-10-15-4-2-6-20(15)11(3-5-15)9-22-12-7-19-13(8-18-12)23-14(16)17/h7-8,11,14H,2-6,9-10H2,1H3/t11-,15-/m0/s1.
What are the key properties of (3S,8S)-3-[[5-(difluoromethoxy)pyrazin-2-yl]oxymethyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
(3S,8S)-3-[[5-(difluoromethoxy)pyrazin-2-yl]oxymethyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine has a molecular weight of 329.35 g/mol, XLogP of 2.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S)-3-[[5-(difluoromethoxy)pyrazin-2-yl]oxymethyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine is sourced from PubChem (CID 170342666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).