1-[(3aR,4S,6aS)-5-(furan-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methylsulfonylethanone

C20H22N2O5S — CID 170506006

IUPAC1-[(3aR,4S,6aS)-5-(furan-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methylsulfonylethanone
SMILESCS(=O)(=O)CC(=O)N1C[C@H]2CN(C(=O)c3ccoc3)[C@H](c3ccccc3)[C@H]2C1
InChIInChI=1S/C20H22N2O5S/c1-28(25,26)13-18(23)21-9-16-10-22(20(24)15-7-8-27-12-15)19(17(16)11-21)14-5-3-2-4-6-14/h2-8,12,16-17,19H,9-11,13H2,1H3/t16-,17-,19+/m0/s1
InChIKeyPAIUGMJFOLWFFS-JENIJYKNSA-N
MW402.47 g/mol
LogP1.60
Rot. Bonds4

About 1-[(3aR,4S,6aS)-5-(furan-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methylsulfonylethanone

1-[(3aR,4S,6aS)-5-(furan-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methylsulfonylethanone (PubChem CID 170506006) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is 1-[(3aR,4S,6aS)-5-(furan-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methylsulfonylethanone.

Molecular Properties

Compound Name1-[(3aR,4S,6aS)-5-(furan-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methylsulfonylethanone
PubChem CID170506006
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name1-[(3aR,4S,6aS)-5-(furan-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methylsulfonylethanone
SMILESCS(=O)(=O)CC(=O)N1C[C@H]2CN(C(=O)c3ccoc3)[C@H](c3ccccc3)[C@H]2C1
InChIInChI=1S/C20H22N2O5S/c1-28(25,26)13-18(23)21-9-16-10-22(20(24)15-7-8-27-12-15)19(17(16)11-21)14-5-3-2-4-6-14/h2-8,12,16-17,19H,9-11,13H2,1H3/t16-,17-,19+/m0/s1
InChIKeyPAIUGMJFOLWFFS-JENIJYKNSA-N
XLogP1.60
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3aR,4S,6aS)-5-(furan-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-cyclopent-3-en-1-ylmethanone
CID 170506012
[(3aR,4R,6aS)-2-(1,1-dioxothian-4-yl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(furan-3-yl)methanone
CID 171909630
1-[(3aR,4R,6aS)-2-(furan-3-carbonyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pentan-1-one
CID 170504369
[(3aR,4R,6aS)-5-(2-methyl-1H-imidazole-5-carbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(furan-3-yl)methanone
CID 171385971
2-[2-[(3aR,4S,6aS)-4-phenyl-5-propanoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-oxoethyl]-6-methylpyridazin-3-one
CID 170502917
4-[2-[(3aS,4R,6aR)-5-acetyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-oxoethyl]-1,2-dihydropyrazol-3-one;formic acid
CID 171329972
1-(furan-3-yl)-2-methylsulfonylethanone
CID 115622052
1-[(3aR,4S,6aS)-2-(1-cyclopropylpyrrole-2-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
CID 170511257
[(3aR,4S,6aS)-2-(cyclohexylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone
CID 171913555
1-[(3aR,4S,6aS)-5-(cyclobutanecarbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 170502997
1-[(3aS,4R,6aR)-5-methylsulfonyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-phenylprop-2-en-1-one
CID 171329759
[(3aS,4R,6aR)-5-methylsulfonyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(5-methyl-1,3-oxazol-4-yl)methanone
CID 166615852

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4S,6aS)-5-(furan-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methylsulfonylethanone?
The IUPAC name of 1-[(3aR,4S,6aS)-5-(furan-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methylsulfonylethanone (CID 170506006) is 1-[(3aR,4S,6aS)-5-(furan-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methylsulfonylethanone.
What is the SMILES notation for 1-[(3aR,4S,6aS)-5-(furan-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methylsulfonylethanone?
The canonical SMILES for 1-[(3aR,4S,6aS)-5-(furan-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methylsulfonylethanone is CS(=O)(=O)CC(=O)N1C[C@H]2CN(C(=O)c3ccoc3)[C@H](c3ccccc3)[C@H]2C1.
What is the InChIKey of 1-[(3aR,4S,6aS)-5-(furan-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methylsulfonylethanone?
The InChIKey is PAIUGMJFOLWFFS-JENIJYKNSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-28(25,26)13-18(23)21-9-16-10-22(20(24)15-7-8-27-12-15)19(17(16)11-21)14-5-3-2-4-6-14/h2-8,12,16-17,19H,9-11,13H2,1H3/t16-,17-,19+/m0/s1.
What are the key properties of 1-[(3aR,4S,6aS)-5-(furan-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methylsulfonylethanone?
1-[(3aR,4S,6aS)-5-(furan-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methylsulfonylethanone has a molecular weight of 402.47 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4S,6aS)-5-(furan-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methylsulfonylethanone is sourced from PubChem (CID 170506006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).