[(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

C23H25FN2O3 — CID 170504145

IUPAC[(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
SMILESCc1occc1C(=O)N1C[C@H]2CN(C(=O)C3CCC3)[C@H](c3cccc(F)c3)[C@H]2C1
InChIInChI=1S/C23H25FN2O3/c1-14-19(8-9-29-14)23(28)25-11-17-12-26(22(27)15-4-2-5-15)21(20(17)13-25)16-6-3-7-18(24)10-16/h3,6-10,15,17,20-21H,2,4-5,11-13H2,1H3/t17-,20-,21+/m0/s1
InChIKeyAMKYLVRRVBMLAY-DZFGPLHGSA-N
MW396.46 g/mol
LogP3.80
Rot. Bonds3

About [(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

[(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 (PubChem CID 170504145) has the molecular formula C23H25FN2O3 and a molecular weight of 396.46 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID170504145
Molecular FormulaC23H25FN2O3
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Name[(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
SMILESCc1occc1C(=O)N1C[C@H]2CN(C(=O)C3CCC3)[C@H](c3cccc(F)c3)[C@H]2C1
InChIInChI=1S/C23H25FN2O3/c1-14-19(8-9-29-14)23(28)25-11-17-12-26(22(27)15-4-2-5-15)21(20(17)13-25)16-6-3-7-18(24)10-16/h3,6-10,15,17,20-21H,2,4-5,11-13H2,1H3/t17-,20-,21+/m0/s1
InChIKeyAMKYLVRRVBMLAY-DZFGPLHGSA-N
XLogP3.80
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(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
1-[(3aS,4S,6aR)-4-(3-fluorophenyl)-2-(quinoline-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 166618472
(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(2-methylfuran-3-yl)methanone
CID 113412127
[2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methylfuran-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 171673246
N-[4-(3-fluorophenyl)phenyl]-1-(2-methylfuran-3-carbonyl)piperidine-3-carboxamide
CID 56700889
[(3R,3aS,6aS)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;hydrochloride
CID 171707728
1-[(3aS,4R,6aR)-4-(3-fluorophenyl)-2-(1-propan-2-ylpyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 166623550
(3-fluorophenyl)-[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]methanone
CID 32523344
1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-5-(quinoline-8-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone
CID 171389452
1-[(3aR,4S,6aS)-4-(3-fluorophenyl)-2-(1,3-thiazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one
CID 170503272
[(3aR,4S,6aS)-4-phenyl-2-(pyrazine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopentylmethanone
CID 170504412
N-(3-fluorophenyl)-5-(2-methylfuran-3-carbonyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
CID 131673055

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1occc1C(=O)N1C[C@H]2CN(C(=O)C3CCC3)[C@H](c3cccc(F)c3)[C@H]2C1.
What is the InChIKey of [(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?
The InChIKey is AMKYLVRRVBMLAY-DZFGPLHGSA-N. The full InChI is InChI=1S/C23H25FN2O3/c1-14-19(8-9-29-14)23(28)25-11-17-12-26(22(27)15-4-2-5-15)21(20(17)13-25)16-6-3-7-18(24)10-16/h3,6-10,15,17,20-21H,2,4-5,11-13H2,1H3/t17-,20-,21+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 396.46 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 170504145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).