(3S,8S)-3-[[5-(1-fluoroethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine

C18H28FN3O2 — CID 170367532

IUPAC(3S,8S)-3-[[5-(1-fluoroethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCC(C)OC[C@@]12CCCN1[C@H](COc1ncncc1C(C)F)CC2
InChIInChI=1S/C18H28FN3O2/c1-13(2)24-11-18-6-4-8-22(18)15(5-7-18)10-23-17-16(14(3)19)9-20-12-21-17/h9,12-15H,4-8,10-11H2,1-3H3/t14?,15-,18-/m0/s1
InChIKeyYJXBGCOUGINWSG-UFFKYAFASA-N
MW337.44 g/mol
LogP3.31
Rot. Bonds7

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

(3S,8S)-3-[[5-(1-fluoroethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine (PubChem CID 170367532) has the molecular formula C18H28FN3O2 and a molecular weight of 337.44 g/mol. Its IUPAC name is (3S,8S)-3-[[5-(1-fluoroethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine.

Molecular Properties

Compound Name(3S,8S)-3-[[5-(1-fluoroethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
PubChem CID170367532
Molecular FormulaC18H28FN3O2
Molecular Weight337.44 g/mol
Exact Mass337.22
IUPAC Name(3S,8S)-3-[[5-(1-fluoroethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCC(C)OC[C@@]12CCCN1[C@H](COc1ncncc1C(C)F)CC2
InChIInChI=1S/C18H28FN3O2/c1-13(2)24-11-18-6-4-8-22(18)15(5-7-18)10-23-17-16(14(3)19)9-20-12-21-17/h9,12-15H,4-8,10-11H2,1-3H3/t14?,15-,18-/m0/s1
InChIKeyYJXBGCOUGINWSG-UFFKYAFASA-N
XLogP3.31
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,8S)-3-[[5-(1-fluoroethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The IUPAC name of (3S,8S)-3-[[5-(1-fluoroethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine (CID 170367532) is (3S,8S)-3-[[5-(1-fluoroethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine.
What is the SMILES notation for (3S,8S)-3-[[5-(1-fluoroethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The canonical SMILES for (3S,8S)-3-[[5-(1-fluoroethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine is CC(C)OC[C@@]12CCCN1[C@H](COc1ncncc1C(C)F)CC2.
What is the InChIKey of (3S,8S)-3-[[5-(1-fluoroethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The InChIKey is YJXBGCOUGINWSG-UFFKYAFASA-N. The full InChI is InChI=1S/C18H28FN3O2/c1-13(2)24-11-18-6-4-8-22(18)15(5-7-18)10-23-17-16(14(3)19)9-20-12-21-17/h9,12-15H,4-8,10-11H2,1-3H3/t14?,15-,18-/m0/s1.
What are the key properties of (3S,8S)-3-[[5-(1-fluoroethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
(3S,8S)-3-[[5-(1-fluoroethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine has a molecular weight of 337.44 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S)-3-[[5-(1-fluoroethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine is sourced from PubChem (CID 170367532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).