1-[(8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,4-b]pyrazin-1-yl]-2,2,2-trifluoroethanone

C13H20F3N3O2 — CID 138713262

IUPAC1-[(8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,4-b]pyrazin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCNC2COCC(N3CCCC3)[C@H]21)C(F)(F)F
InChIInChI=1S/C13H20F3N3O2/c14-13(15,16)12(20)19-6-3-17-9-7-21-8-10(11(9)19)18-4-1-2-5-18/h9-11,17H,1-8H2/t9?,10?,11-/m0/s1
InChIKeyYJKLLACOMQDZRI-ILDUYXDCSA-N
MW307.32 g/mol
LogP0.21
Rot. Bonds1

About 1-[(8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,4-b]pyrazin-1-yl]-2,2,2-trifluoroethanone

1-[(8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,4-b]pyrazin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 138713262) has the molecular formula C13H20F3N3O2 and a molecular weight of 307.32 g/mol. Its IUPAC name is 1-[(8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,4-b]pyrazin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,4-b]pyrazin-1-yl]-2,2,2-trifluoroethanone
PubChem CID138713262
Molecular FormulaC13H20F3N3O2
Molecular Weight307.32 g/mol
Exact Mass307.15
IUPAC Name1-[(8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,4-b]pyrazin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCNC2COCC(N3CCCC3)[C@H]21)C(F)(F)F
InChIInChI=1S/C13H20F3N3O2/c14-13(15,16)12(20)19-6-3-17-9-7-21-8-10(11(9)19)18-4-1-2-5-18/h9-11,17H,1-8H2/t9?,10?,11-/m0/s1
InChIKeyYJKLLACOMQDZRI-ILDUYXDCSA-N
XLogP0.21
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,4-b]pyrazin-1-yl]-2,2,2-trifluoroethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,4-b]pyrazin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,4-b]pyrazin-1-yl]-2,2,2-trifluoroethanone (CID 138713262) is 1-[(8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,4-b]pyrazin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,4-b]pyrazin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,4-b]pyrazin-1-yl]-2,2,2-trifluoroethanone is O=C(N1CCNC2COCC(N3CCCC3)[C@H]21)C(F)(F)F.
What is the InChIKey of 1-[(8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,4-b]pyrazin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is YJKLLACOMQDZRI-ILDUYXDCSA-N. The full InChI is InChI=1S/C13H20F3N3O2/c14-13(15,16)12(20)19-6-3-17-9-7-21-8-10(11(9)19)18-4-1-2-5-18/h9-11,17H,1-8H2/t9?,10?,11-/m0/s1.
What are the key properties of 1-[(8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,4-b]pyrazin-1-yl]-2,2,2-trifluoroethanone?
1-[(8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,4-b]pyrazin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 307.32 g/mol, XLogP of 0.21, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,4-b]pyrazin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 138713262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).