[(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

C22H29F3N2O4 — CID 127021474

IUPAC[(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
SMILESO=C(O)C(F)(F)F.O=C([C@@H]1C[C@@H]2CCN(CCc3ccccc3)C[C@H]2O1)N1CCCC1
InChIInChI=1S/C20H28N2O2.C2HF3O2/c23-20(22-10-4-5-11-22)18-14-17-9-13-21(15-19(17)24-18)12-8-16-6-2-1-3-7-16;3-2(4,5)1(6)7/h1-3,6-7,17-19H,4-5,8-15H2;(H,6,7)/t17-,18-,19+;/m0./s1
InChIKeyXYUXFLZYLNZGTJ-OXJRKUMDSA-N
MW442.48 g/mol
LogP2.96
Rot. Bonds4

About [(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

[(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 (PubChem CID 127021474) has the molecular formula C22H29F3N2O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID127021474
Molecular FormulaC22H29F3N2O4
Molecular Weight442.48 g/mol
Exact Mass442.21
IUPAC Name[(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
SMILESO=C(O)C(F)(F)F.O=C([C@@H]1C[C@@H]2CCN(CCc3ccccc3)C[C@H]2O1)N1CCCC1
InChIInChI=1S/C20H28N2O2.C2HF3O2/c23-20(22-10-4-5-11-22)18-14-17-9-13-21(15-19(17)24-18)12-8-16-6-2-1-3-7-16;3-2(4,5)1(6)7/h1-3,6-7,17-19H,4-5,8-15H2;(H,6,7)/t17-,18-,19+;/m0./s1
InChIKeyXYUXFLZYLNZGTJ-OXJRKUMDSA-N
XLogP2.96
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(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 with MolForge

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Related Compounds

[(2R,3aS,7aR)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone
CID 97366906
(2S,3aS,7aS)-N-cyclopropyl-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155827303
[(2S,3aS,7aR)-6-[(2-methoxyphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 127023687
[(2S,3aS,7aS)-6-[(2-fluorophenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone
CID 97366673
(2R,3aS,7aR)-6-benzyl-N-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155833586
[(2S,3aS,7aR)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155835328
[(2S,3aS,7aS)-6-(furan-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone
CID 97366669
[(2R,3aS,7aR)-6-(6-methylpyridazin-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155831711
[(2S,3aR,7aS)-6-(1,3-benzodioxol-5-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone
CID 124787097
[(2R,3aS,7aR)-6-(1,3-benzodioxol-5-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone
CID 97366904
[(2S,3aS,7aR)-6-[(2-methoxyphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone
CID 97364879
[(1S,5S,6R)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
CID 98779918

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(O)C(F)(F)F.O=C([C@@H]1C[C@@H]2CCN(CCc3ccccc3)C[C@H]2O1)N1CCCC1.
What is the InChIKey of [(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?
The InChIKey is XYUXFLZYLNZGTJ-OXJRKUMDSA-N. The full InChI is InChI=1S/C20H28N2O2.C2HF3O2/c23-20(22-10-4-5-11-22)18-14-17-9-13-21(15-19(17)24-18)12-8-16-6-2-1-3-7-16;3-2(4,5)1(6)7/h1-3,6-7,17-19H,4-5,8-15H2;(H,6,7)/t17-,18-,19+;/m0./s1.
What are the key properties of [(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?
[(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 has a molecular weight of 442.48 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 127021474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).