[(3aR,4R,6aS)-4-(3-fluorophenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone

C22H26FN3O2 — CID 171906443

IUPAC[(3aR,4R,6aS)-4-(3-fluorophenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone
SMILESCc1cc(CN2C[C@H]3CN(C(=O)C4CCC4)[C@@H](c4cccc(F)c4)[C@H]3C2)on1
InChIInChI=1S/C22H26FN3O2/c1-14-8-19(28-24-14)12-25-10-17-11-26(22(27)15-4-2-5-15)21(20(17)13-25)16-6-3-7-18(23)9-16/h3,6-9,15,17,20-21H,2,4-5,10-13H2,1H3/t17-,20-,21-/m0/s1
InChIKeyJERUTBHJUIRKNW-YYWHXJBOSA-N
MW383.47 g/mol
LogP3.55
Rot. Bonds4

About [(3aR,4R,6aS)-4-(3-fluorophenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone

[(3aR,4R,6aS)-4-(3-fluorophenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone (PubChem CID 171906443) has the molecular formula C22H26FN3O2 and a molecular weight of 383.47 g/mol. Its IUPAC name is [(3aR,4R,6aS)-4-(3-fluorophenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone.

Molecular Properties

Compound Name[(3aR,4R,6aS)-4-(3-fluorophenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone
PubChem CID171906443
Molecular FormulaC22H26FN3O2
Molecular Weight383.47 g/mol
Exact Mass383.20
IUPAC Name[(3aR,4R,6aS)-4-(3-fluorophenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone
SMILESCc1cc(CN2C[C@H]3CN(C(=O)C4CCC4)[C@@H](c4cccc(F)c4)[C@H]3C2)on1
InChIInChI=1S/C22H26FN3O2/c1-14-8-19(28-24-14)12-25-10-17-11-26(22(27)15-4-2-5-15)21(20(17)13-25)16-6-3-7-18(23)9-16/h3,6-9,15,17,20-21H,2,4-5,10-13H2,1H3/t17-,20-,21-/m0/s1
InChIKeyJERUTBHJUIRKNW-YYWHXJBOSA-N
XLogP3.55
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3aR,4R,6aS)-4-(3-fluorophenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone with MolForge

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Related Compounds

1-[(3aS,4R,6aR)-4-(3-fluorophenyl)-5-(2-methoxyacetyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
CID 166614252
(3aS,4R,6aR)-4-(3-fluorophenyl)-N,N-dimethyl-2-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;formic acid
CID 171329451
[(3aR,4S,6aS)-4-(3-fluorophenyl)-2-(2-methylfuran-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone
CID 170504145
(3aS,4R,6aR)-4-(3-fluorophenyl)-N,N-dimethyl-2-[(6-methyl-3-pyridinyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;formic acid
CID 171708097
5-[[(3R)-3-(3-fluorophenyl)pyrrolidin-1-yl]methyl]-3-methyl-1,2-oxazole
CID 95313681
1-[(3aS,4R,6aR)-4-(3-fluorophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;formic acid
CID 171708007
1-[(3aR,4S,6aS)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(3-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one
CID 171911736
2-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 120966849
(3R,4S)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-3,4-diol
CID 115278409
2-[[(3aR,4R,6aS)-5-(cyclopentanecarbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzonitrile
CID 171912595
[(3aR,4S,6aS)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclohexylmethanone
CID 171911549
N-methyl-N-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]bicyclo[3.1.0]hexane-6-carboxamide
CID 86778410

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6aS)-4-(3-fluorophenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone?
The IUPAC name of [(3aR,4R,6aS)-4-(3-fluorophenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone (CID 171906443) is [(3aR,4R,6aS)-4-(3-fluorophenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone.
What is the SMILES notation for [(3aR,4R,6aS)-4-(3-fluorophenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone?
The canonical SMILES for [(3aR,4R,6aS)-4-(3-fluorophenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone is Cc1cc(CN2C[C@H]3CN(C(=O)C4CCC4)[C@@H](c4cccc(F)c4)[C@H]3C2)on1.
What is the InChIKey of [(3aR,4R,6aS)-4-(3-fluorophenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone?
The InChIKey is JERUTBHJUIRKNW-YYWHXJBOSA-N. The full InChI is InChI=1S/C22H26FN3O2/c1-14-8-19(28-24-14)12-25-10-17-11-26(22(27)15-4-2-5-15)21(20(17)13-25)16-6-3-7-18(23)9-16/h3,6-9,15,17,20-21H,2,4-5,10-13H2,1H3/t17-,20-,21-/m0/s1.
What are the key properties of [(3aR,4R,6aS)-4-(3-fluorophenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone?
[(3aR,4R,6aS)-4-(3-fluorophenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone has a molecular weight of 383.47 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6aS)-4-(3-fluorophenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone is sourced from PubChem (CID 171906443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).