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

C18H23F3N4O6 — CID 155838305

IUPAC2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(1,2-oxazolidin-2-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2C[C@@H]3COC[C@]3(CC(=O)N3CCCO3)C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N4O4.C2HF3O2/c1-22-14-5-13(17-11-18-14)19-7-12-8-23-10-16(12,9-19)6-15(21)20-3-2-4-24-20;3-2(4,5)1(6)7/h5,11-12H,2-4,6-10H2,1H3;(H,6,7)/t12-,16+;/m1./s1
InChIKeyPLFJHOGLEDFXKR-KKJWGQAZSA-N
MW448.40 g/mol
LogP1.13
Rot. Bonds4

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

2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(1,2-oxazolidin-2-yl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155838305) has the molecular formula C18H23F3N4O6 and a molecular weight of 448.40 g/mol. Its IUPAC name is 2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(1,2-oxazolidin-2-yl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(1,2-oxazolidin-2-yl)ethanone;2,2,2-trifluoroacetic acid
PubChem CID155838305
Molecular FormulaC18H23F3N4O6
Molecular Weight448.40 g/mol
Exact Mass448.16
IUPAC Name2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(1,2-oxazolidin-2-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2C[C@@H]3COC[C@]3(CC(=O)N3CCCO3)C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N4O4.C2HF3O2/c1-22-14-5-13(17-11-18-14)19-7-12-8-23-10-16(12,9-19)6-15(21)20-3-2-4-24-20;3-2(4,5)1(6)7/h5,11-12H,2-4,6-10H2,1H3;(H,6,7)/t12-,16+;/m1./s1
InChIKeyPLFJHOGLEDFXKR-KKJWGQAZSA-N
XLogP1.13
TPSA114.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(1,2-oxazolidin-2-yl)ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(1,2-oxazolidin-2-yl)ethanone;2,2,2-trifluoroacetic acid (CID 155838305) is 2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(1,2-oxazolidin-2-yl)ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(1,2-oxazolidin-2-yl)ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(1,2-oxazolidin-2-yl)ethanone;2,2,2-trifluoroacetic acid is COc1cc(N2C[C@@H]3COC[C@]3(CC(=O)N3CCCO3)C2)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(1,2-oxazolidin-2-yl)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is PLFJHOGLEDFXKR-KKJWGQAZSA-N. The full InChI is InChI=1S/C16H22N4O4.C2HF3O2/c1-22-14-5-13(17-11-18-14)19-7-12-8-23-10-16(12,9-19)6-15(21)20-3-2-4-24-20;3-2(4,5)1(6)7/h5,11-12H,2-4,6-10H2,1H3;(H,6,7)/t12-,16+;/m1./s1.
What are the key properties of 2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(1,2-oxazolidin-2-yl)ethanone;2,2,2-trifluoroacetic acid?
2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(1,2-oxazolidin-2-yl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 448.40 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(1,2-oxazolidin-2-yl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155838305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).