2-[(3aS,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid

C18H23F3N4O5 — CID 155833234

IUPAC2-[(3aS,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(C[C@]12COC[C@H]1CN(c1ncccn1)C2)N1CCCCO1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N4O3.C2HF3O2/c21-14(20-6-1-2-7-23-20)8-16-11-19(9-13(16)10-22-12-16)15-17-4-3-5-18-15;3-2(4,5)1(6)7/h3-5,13H,1-2,6-12H2;(H,6,7)/t13-,16+;/m1./s1
InChIKeyUUJNVMLMKBZGCH-CACIRBSMSA-N
MW432.40 g/mol
LogP1.51
Rot. Bonds3

About 2-[(3aS,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid

2-[(3aS,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155833234) has the molecular formula C18H23F3N4O5 and a molecular weight of 432.40 g/mol. Its IUPAC name is 2-[(3aS,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3aS,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid
PubChem CID155833234
Molecular FormulaC18H23F3N4O5
Molecular Weight432.40 g/mol
Exact Mass432.16
IUPAC Name2-[(3aS,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(C[C@]12COC[C@H]1CN(c1ncccn1)C2)N1CCCCO1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N4O3.C2HF3O2/c21-14(20-6-1-2-7-23-20)8-16-11-19(9-13(16)10-22-12-16)15-17-4-3-5-18-15;3-2(4,5)1(6)7/h3-5,13H,1-2,6-12H2;(H,6,7)/t13-,16+;/m1./s1
InChIKeyUUJNVMLMKBZGCH-CACIRBSMSA-N
XLogP1.51
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(3aS,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-[(3aS,6aR)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid
CID 155845693
2-[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(3,3-difluoroazetidin-1-yl)ethanone;2,2,2-trifluoroacetic acid
CID 155848098
(3aR,6aR)-3a-(pyridin-2-yloxymethyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 127021995
2-[(3aS,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(pyridin-3-ylmethyl)acetamide;bis(2,2,2-trifluoroacetic acid)
CID 155847257
2-[(3aS,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(2-phenylethyl)acetamide
CID 97476286
(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155831595
[(3aR,6aR)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 127023982
(3aR,6aR)-5-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid
CID 127021720
2-[[(3aR,6aR)-5-(pyridin-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 171696450
[(4R,4aS,8aR)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155832737
[(3R,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-(oxazinan-2-yl)methanone
CID 97483859
2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-pyrrolidin-1-ylethanone
CID 97475571

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(3aS,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid (CID 155833234) is 2-[(3aS,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(3aS,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(3aS,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid is O=C(C[C@]12COC[C@H]1CN(c1ncccn1)C2)N1CCCCO1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3aS,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is UUJNVMLMKBZGCH-CACIRBSMSA-N. The full InChI is InChI=1S/C16H22N4O3.C2HF3O2/c21-14(20-6-1-2-7-23-20)8-16-11-19(9-13(16)10-22-12-16)15-17-4-3-5-18-15;3-2(4,5)1(6)7/h3-5,13H,1-2,6-12H2;(H,6,7)/t13-,16+;/m1./s1.
What are the key properties of 2-[(3aS,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid?
2-[(3aS,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 432.40 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155833234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).