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

C18H28FN3O2 — CID 170367533

IUPAC(3S,8S)-3-[[2-(1-fluoroethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCC(C)OC[C@@]12CCCN1[C@H](COc1ccnc(C(C)F)n1)CC2
InChIInChI=1S/C18H28FN3O2/c1-13(2)24-12-18-7-4-10-22(18)15(5-8-18)11-23-16-6-9-20-17(21-16)14(3)19/h6,9,13-15H,4-5,7-8,10-12H2,1-3H3/t14?,15-,18-/m0/s1
InChIKeyLOGRYKWJFIGNPH-UFFKYAFASA-N
MW337.44 g/mol
LogP3.31
Rot. Bonds7

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

(3S,8S)-3-[[2-(1-fluoroethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine (PubChem CID 170367533) has the molecular formula C18H28FN3O2 and a molecular weight of 337.44 g/mol. Its IUPAC name is (3S,8S)-3-[[2-(1-fluoroethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine.

Molecular Properties

Compound Name(3S,8S)-3-[[2-(1-fluoroethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
PubChem CID170367533
Molecular FormulaC18H28FN3O2
Molecular Weight337.44 g/mol
Exact Mass337.22
IUPAC Name(3S,8S)-3-[[2-(1-fluoroethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCC(C)OC[C@@]12CCCN1[C@H](COc1ccnc(C(C)F)n1)CC2
InChIInChI=1S/C18H28FN3O2/c1-13(2)24-12-18-7-4-10-22(18)15(5-8-18)11-23-16-6-9-20-17(21-16)14(3)19/h6,9,13-15H,4-5,7-8,10-12H2,1-3H3/t14?,15-,18-/m0/s1
InChIKeyLOGRYKWJFIGNPH-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-[[2-(1-fluoroethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The IUPAC name of (3S,8S)-3-[[2-(1-fluoroethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine (CID 170367533) is (3S,8S)-3-[[2-(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-[[2-(1-fluoroethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The canonical SMILES for (3S,8S)-3-[[2-(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](COc1ccnc(C(C)F)n1)CC2.
What is the InChIKey of (3S,8S)-3-[[2-(1-fluoroethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The InChIKey is LOGRYKWJFIGNPH-UFFKYAFASA-N. The full InChI is InChI=1S/C18H28FN3O2/c1-13(2)24-12-18-7-4-10-22(18)15(5-8-18)11-23-16-6-9-20-17(21-16)14(3)19/h6,9,13-15H,4-5,7-8,10-12H2,1-3H3/t14?,15-,18-/m0/s1.
What are the key properties of (3S,8S)-3-[[2-(1-fluoroethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
(3S,8S)-3-[[2-(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-[[2-(1-fluoroethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine is sourced from PubChem (CID 170367533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).