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

C16H23F2N3O3 — CID 170421816

IUPAC(3S,8S)-3-[[5-(difluoromethoxy)pyrazin-2-yl]oxymethyl]-8-(ethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCCOC[C@@]12CCCN1[C@H](COc1cnc(OC(F)F)cn1)CC2
InChIInChI=1S/C16H23F2N3O3/c1-2-22-11-16-5-3-7-21(16)12(4-6-16)10-23-13-8-20-14(9-19-13)24-15(17)18/h8-9,12,15H,2-7,10-11H2,1H3/t12-,16-/m0/s1
InChIKeyHWVPBAIFGPNDGG-LRDDRELGSA-N
MW343.37 g/mol
LogP2.49
Rot. Bonds8

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

(3S,8S)-3-[[5-(difluoromethoxy)pyrazin-2-yl]oxymethyl]-8-(ethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine (PubChem CID 170421816) has the molecular formula C16H23F2N3O3 and a molecular weight of 343.37 g/mol. Its IUPAC name is (3S,8S)-3-[[5-(difluoromethoxy)pyrazin-2-yl]oxymethyl]-8-(ethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine.

Molecular Properties

Compound Name(3S,8S)-3-[[5-(difluoromethoxy)pyrazin-2-yl]oxymethyl]-8-(ethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
PubChem CID170421816
Molecular FormulaC16H23F2N3O3
Molecular Weight343.37 g/mol
Exact Mass343.17
IUPAC Name(3S,8S)-3-[[5-(difluoromethoxy)pyrazin-2-yl]oxymethyl]-8-(ethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCCOC[C@@]12CCCN1[C@H](COc1cnc(OC(F)F)cn1)CC2
InChIInChI=1S/C16H23F2N3O3/c1-2-22-11-16-5-3-7-21(16)12(4-6-16)10-23-13-8-20-14(9-19-13)24-15(17)18/h8-9,12,15H,2-7,10-11H2,1H3/t12-,16-/m0/s1
InChIKeyHWVPBAIFGPNDGG-LRDDRELGSA-N
XLogP2.49
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,8S)-3-[[5-(difluoromethoxy)pyrazin-2-yl]oxymethyl]-8-(ethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The IUPAC name of (3S,8S)-3-[[5-(difluoromethoxy)pyrazin-2-yl]oxymethyl]-8-(ethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine (CID 170421816) is (3S,8S)-3-[[5-(difluoromethoxy)pyrazin-2-yl]oxymethyl]-8-(ethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine.
What is the SMILES notation for (3S,8S)-3-[[5-(difluoromethoxy)pyrazin-2-yl]oxymethyl]-8-(ethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The canonical SMILES for (3S,8S)-3-[[5-(difluoromethoxy)pyrazin-2-yl]oxymethyl]-8-(ethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine is CCOC[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-(ethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The InChIKey is HWVPBAIFGPNDGG-LRDDRELGSA-N. The full InChI is InChI=1S/C16H23F2N3O3/c1-2-22-11-16-5-3-7-21(16)12(4-6-16)10-23-13-8-20-14(9-19-13)24-15(17)18/h8-9,12,15H,2-7,10-11H2,1H3/t12-,16-/m0/s1.
What are the key properties of (3S,8S)-3-[[5-(difluoromethoxy)pyrazin-2-yl]oxymethyl]-8-(ethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
(3S,8S)-3-[[5-(difluoromethoxy)pyrazin-2-yl]oxymethyl]-8-(ethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine has a molecular weight of 343.37 g/mol, XLogP of 2.49, 8 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-(ethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine is sourced from PubChem (CID 170421816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).