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

C21H27F3N2O5 — CID 127021595

IUPAC[(3aS,4R,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C([C@H]1CN(CCc2ccccc2)C[C@H]2OCC[C@@H]12)N1CCCO1
InChIInChI=1S/C19H26N2O3.C2HF3O2/c22-19(21-9-4-11-24-21)17-13-20(14-18-16(17)8-12-23-18)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
InChIKeyAUHHWAPERHPLKA-WSLRHHBVSA-N
MW444.45 g/mol
LogP2.36
Rot. Bonds4

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

[(3aS,4R,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 127021595) has the molecular formula C21H27F3N2O5 and a molecular weight of 444.45 g/mol. Its IUPAC name is [(3aS,4R,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3aS,4R,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID127021595
Molecular FormulaC21H27F3N2O5
Molecular Weight444.45 g/mol
Exact Mass444.19
IUPAC Name[(3aS,4R,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C([C@H]1CN(CCc2ccccc2)C[C@H]2OCC[C@@H]12)N1CCCO1
InChIInChI=1S/C19H26N2O3.C2HF3O2/c22-19(21-9-4-11-24-21)17-13-20(14-18-16(17)8-12-23-18)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
InChIKeyAUHHWAPERHPLKA-WSLRHHBVSA-N
XLogP2.36
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 ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(3aS,4R,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(1,2-oxazolidin-2-yl)methanone
CID 97365055
[(3aS,4R,7aS)-6-[(2-fluorophenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(1,2-oxazolidin-2-yl)methanone
CID 97365056
[(3aS,4R,7aS)-6-[(4-fluorophenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(1,2-oxazolidin-2-yl)methanone
CID 97950176
2-[(3aR,7S,7aS)-2-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 127021423
[(2S,3aS,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 127021474
[(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
[(3aR,7aR)-5-[(4-fluorophenyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 127022575
[(3aR,7aR)-5-benzyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 127022601
[(3aS,4R,7aS)-6-[(4-fluorophenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 127022768
1-[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
CID 127022777
[(3aR,6S,7aR)-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 127022818
[(3aS,4R,7aS)-6-[(2-fluorophenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 127022927

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3aS,4R,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 127021595) is [(3aS,4R,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3aS,4R,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3aS,4R,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C([C@H]1CN(CCc2ccccc2)C[C@H]2OCC[C@@H]12)N1CCCO1.
What is the InChIKey of [(3aS,4R,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is AUHHWAPERHPLKA-WSLRHHBVSA-N. The full InChI is InChI=1S/C19H26N2O3.C2HF3O2/c22-19(21-9-4-11-24-21)17-13-20(14-18-16(17)8-12-23-18)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 [(3aS,4R,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid?
[(3aS,4R,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 444.45 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).