[(3R,3aS,6aS)-5-[(3,4-difluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-pyrrolidin-1-ylmethanone

C18H22F2N2O2 — CID 155874643

IUPAC[(3R,3aS,6aS)-5-[(3,4-difluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@H]1CO[C@@H]2CN(Cc3ccc(F)c(F)c3)C[C@H]12)N1CCCC1
InChIInChI=1S/C18H22F2N2O2/c19-15-4-3-12(7-16(15)20)8-21-9-13-14(11-24-17(13)10-21)18(23)22-5-1-2-6-22/h3-4,7,13-14,17H,1-2,5-6,8-11H2/t13-,14+,17-/m1/s1
InChIKeyXIUICIPYVQYGDJ-JKIFEVAISA-N
MW336.38 g/mol
LogP2.03
Rot. Bonds3

About [(3R,3aS,6aS)-5-[(3,4-difluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-pyrrolidin-1-ylmethanone

[(3R,3aS,6aS)-5-[(3,4-difluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 155874643) has the molecular formula C18H22F2N2O2 and a molecular weight of 336.38 g/mol. Its IUPAC name is [(3R,3aS,6aS)-5-[(3,4-difluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(3R,3aS,6aS)-5-[(3,4-difluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID155874643
Molecular FormulaC18H22F2N2O2
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Name[(3R,3aS,6aS)-5-[(3,4-difluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@H]1CO[C@@H]2CN(Cc3ccc(F)c(F)c3)C[C@H]12)N1CCCC1
InChIInChI=1S/C18H22F2N2O2/c19-15-4-3-12(7-16(15)20)8-21-9-13-14(11-24-17(13)10-21)18(23)22-5-1-2-6-22/h3-4,7,13-14,17H,1-2,5-6,8-11H2/t13-,14+,17-/m1/s1
InChIKeyXIUICIPYVQYGDJ-JKIFEVAISA-N
XLogP2.03
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxolane-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 118740803
3-benzyl-N-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 4252660
3-benzyl-N-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 16002197
3-benzyl-N-[(2-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0 inverted question mark,u]dec-8-ene-6-carboxamide
CID 60159546
3-benzyl-N-[(3,4-difluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0 inverted question mark,u]dec-8-ene-6-carboxamide
CID 60159548
3-benzyl-N-[(2,6-difluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0 inverted question mark,u]dec-8-ene-6-carboxamide
CID 60159550
3-benzyl-N-[(2-fluorophenyl)methyl]-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0 inverted question mark,u]dec-8-ene-6-carboxamide
CID 60159551
2-[(3aS,6aR)-5-[(2-fluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-morpholin-4-ylethanone
CID 97474137
2-[(3aS,6aR)-5-[(3-fluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-morpholin-4-ylethanone
CID 97474140
[(1R,5S,6S)-3-[(4-fluorophenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
CID 97514419
2-[(2R,3aR,6aS)-5-[(2-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(oxazinan-2-yl)ethanone
CID 134690018
2-[(2R,3aR,6aS)-5-[(4-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(oxazinan-2-yl)ethanone
CID 134690244

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,6aS)-5-[(3,4-difluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(3R,3aS,6aS)-5-[(3,4-difluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-pyrrolidin-1-ylmethanone (CID 155874643) is [(3R,3aS,6aS)-5-[(3,4-difluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(3R,3aS,6aS)-5-[(3,4-difluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(3R,3aS,6aS)-5-[(3,4-difluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-pyrrolidin-1-ylmethanone is O=C([C@H]1CO[C@@H]2CN(Cc3ccc(F)c(F)c3)C[C@H]12)N1CCCC1.
What is the InChIKey of [(3R,3aS,6aS)-5-[(3,4-difluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is XIUICIPYVQYGDJ-JKIFEVAISA-N. The full InChI is InChI=1S/C18H22F2N2O2/c19-15-4-3-12(7-16(15)20)8-21-9-13-14(11-24-17(13)10-21)18(23)22-5-1-2-6-22/h3-4,7,13-14,17H,1-2,5-6,8-11H2/t13-,14+,17-/m1/s1.
What are the key properties of [(3R,3aS,6aS)-5-[(3,4-difluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-pyrrolidin-1-ylmethanone?
[(3R,3aS,6aS)-5-[(3,4-difluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 336.38 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,6aS)-5-[(3,4-difluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 155874643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).