[(3aR,6S,7aR)-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid

C21H27F3N2O5 — CID 127022105

IUPAC[(3aR,6S,7aR)-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C([C@H]1C[C@H]2OCC[C@H]2N(CCc2ccccc2)C1)N1CCCO1
InChIInChI=1S/C19H26N2O3.C2HF3O2/c22-19(21-9-4-11-24-21)16-13-18-17(8-12-23-18)20(14-16)10-7-15-5-2-1-3-6-15;3-2(4,5)1(6)7/h1-3,5-6,16-18H,4,7-14H2;(H,6,7)/t16-,17+,18+;/m0./s1
InChIKeyXSOYYHUICUDGIT-QQBJDQAASA-N
MW444.45 g/mol
LogP2.51
Rot. Bonds4

About [(3aR,6S,7aR)-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid

[(3aR,6S,7aR)-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 127022105) has the molecular formula C21H27F3N2O5 and a molecular weight of 444.45 g/mol. Its IUPAC name is [(3aR,6S,7aR)-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3aR,6S,7aR)-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID127022105
Molecular FormulaC21H27F3N2O5
Molecular Weight444.45 g/mol
Exact Mass444.19
IUPAC Name[(3aR,6S,7aR)-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C([C@H]1C[C@H]2OCC[C@H]2N(CCc2ccccc2)C1)N1CCCO1
InChIInChI=1S/C19H26N2O3.C2HF3O2/c22-19(21-9-4-11-24-21)16-13-18-17(8-12-23-18)20(14-16)10-7-15-5-2-1-3-6-15;3-2(4,5)1(6)7/h1-3,5-6,16-18H,4,7-14H2;(H,6,7)/t16-,17+,18+;/m0./s1
InChIKeyXSOYYHUICUDGIT-QQBJDQAASA-N
XLogP2.51
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aR,6S,7aR)-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6S,7aR)-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3aR,6S,7aR)-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 127022105) is [(3aR,6S,7aR)-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3aR,6S,7aR)-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3aR,6S,7aR)-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C([C@H]1C[C@H]2OCC[C@H]2N(CCc2ccccc2)C1)N1CCCO1.
What is the InChIKey of [(3aR,6S,7aR)-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is XSOYYHUICUDGIT-QQBJDQAASA-N. The full InChI is InChI=1S/C19H26N2O3.C2HF3O2/c22-19(21-9-4-11-24-21)16-13-18-17(8-12-23-18)20(14-16)10-7-15-5-2-1-3-6-15;3-2(4,5)1(6)7/h1-3,5-6,16-18H,4,7-14H2;(H,6,7)/t16-,17+,18+;/m0./s1.
What are the key properties of [(3aR,6S,7aR)-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid?
[(3aR,6S,7aR)-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 444.45 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6S,7aR)-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).