(3S,8S)-3-[[5-(1-fluoroethoxy)pyrazin-2-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine

C18H28FN3O3 — CID 170367545

IUPAC(3S,8S)-3-[[5-(1-fluoroethoxy)pyrazin-2-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCC(C)OC[C@@]12CCCN1[C@H](COc1cnc(OC(C)F)cn1)CC2
InChIInChI=1S/C18H28FN3O3/c1-13(2)24-12-18-6-4-8-22(18)15(5-7-18)11-23-16-9-21-17(10-20-16)25-14(3)19/h9-10,13-15H,4-8,11-12H2,1-3H3/t14?,15-,18-/m0/s1
InChIKeyBRPBACRGEBGKHY-UFFKYAFASA-N
MW353.44 g/mol
LogP2.97
Rot. Bonds8

About (3S,8S)-3-[[5-(1-fluoroethoxy)pyrazin-2-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine

(3S,8S)-3-[[5-(1-fluoroethoxy)pyrazin-2-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine (PubChem CID 170367545) has the molecular formula C18H28FN3O3 and a molecular weight of 353.44 g/mol. Its IUPAC name is (3S,8S)-3-[[5-(1-fluoroethoxy)pyrazin-2-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine.

Molecular Properties

Compound Name(3S,8S)-3-[[5-(1-fluoroethoxy)pyrazin-2-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
PubChem CID170367545
Molecular FormulaC18H28FN3O3
Molecular Weight353.44 g/mol
Exact Mass353.21
IUPAC Name(3S,8S)-3-[[5-(1-fluoroethoxy)pyrazin-2-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCC(C)OC[C@@]12CCCN1[C@H](COc1cnc(OC(C)F)cn1)CC2
InChIInChI=1S/C18H28FN3O3/c1-13(2)24-12-18-6-4-8-22(18)15(5-7-18)11-23-16-9-21-17(10-20-16)25-14(3)19/h9-10,13-15H,4-8,11-12H2,1-3H3/t14?,15-,18-/m0/s1
InChIKeyBRPBACRGEBGKHY-UFFKYAFASA-N
XLogP2.97
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 52.97
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-(1-fluoroethoxy)pyrazin-2-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The IUPAC name of (3S,8S)-3-[[5-(1-fluoroethoxy)pyrazin-2-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine (CID 170367545) is (3S,8S)-3-[[5-(1-fluoroethoxy)pyrazin-2-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine.
What is the SMILES notation for (3S,8S)-3-[[5-(1-fluoroethoxy)pyrazin-2-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The canonical SMILES for (3S,8S)-3-[[5-(1-fluoroethoxy)pyrazin-2-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine is CC(C)OC[C@@]12CCCN1[C@H](COc1cnc(OC(C)F)cn1)CC2.
What is the InChIKey of (3S,8S)-3-[[5-(1-fluoroethoxy)pyrazin-2-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The InChIKey is BRPBACRGEBGKHY-UFFKYAFASA-N. The full InChI is InChI=1S/C18H28FN3O3/c1-13(2)24-12-18-6-4-8-22(18)15(5-7-18)11-23-16-9-21-17(10-20-16)25-14(3)19/h9-10,13-15H,4-8,11-12H2,1-3H3/t14?,15-,18-/m0/s1.
What are the key properties of (3S,8S)-3-[[5-(1-fluoroethoxy)pyrazin-2-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
(3S,8S)-3-[[5-(1-fluoroethoxy)pyrazin-2-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine has a molecular weight of 353.44 g/mol, XLogP of 2.97, 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-(1-fluoroethoxy)pyrazin-2-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine is sourced from PubChem (CID 170367545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).