1-[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-phenylethanone

C15H20N2O3S — CID 97459058

IUPAC1-[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-phenylethanone
SMILESCS(=O)(=O)N1CC[C@@H]2[C@@H]1CCN2C(=O)Cc1ccccc1
InChIInChI=1S/C15H20N2O3S/c1-21(19,20)17-10-8-13-14(17)7-9-16(13)15(18)11-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3/t13-,14+/m1/s1
InChIKeyVQFZBMCNFLLAIM-KGLIPLIRSA-N
MW308.40 g/mol
LogP0.86
Rot. Bonds3

About 1-[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-phenylethanone

1-[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-phenylethanone (PubChem CID 97459058) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 1-[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-phenylethanone
PubChem CID97459058
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name1-[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-phenylethanone
SMILESCS(=O)(=O)N1CC[C@@H]2[C@@H]1CCN2C(=O)Cc1ccccc1
InChIInChI=1S/C15H20N2O3S/c1-21(19,20)17-10-8-13-14(17)7-9-16(13)15(18)11-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3/t13-,14+/m1/s1
InChIKeyVQFZBMCNFLLAIM-KGLIPLIRSA-N
XLogP0.86
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone;2,2,2-trifluoroacetic acid
CID 155869389
1-[(3aS,6aR)-4-[2-(4-hydroxyphenoxy)acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-phenylethanone
CID 171679616
(3aR,7aR)-4-(2-methoxyethyl)-1-(2-phenylacetyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460734
1-(2-phenylacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
CID 131650972
1-[(3aS,6aS)-4-benzylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
CID 162631357
1-[(3aR,8aS)-1-methylsulfonyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-2-phenylethanone
CID 124783655
1-[(2S)-2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 9188175
3-[2-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-2-oxoethyl]benzoic acid
CID 120552722
1-[2-(4-methylsulfonylphenyl)aziridin-1-yl]-2-phenylethanone
CID 175343889
1-[(3aS,5S,7aS)-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-phenylethanone
CID 97460556
(2S)-N-oxo-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 89035815
N-(3-methylsulfonylphenyl)-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 47720811

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-phenylethanone?
The IUPAC name of 1-[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-phenylethanone (CID 97459058) is 1-[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-phenylethanone is CS(=O)(=O)N1CC[C@@H]2[C@@H]1CCN2C(=O)Cc1ccccc1.
What is the InChIKey of 1-[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-phenylethanone?
The InChIKey is VQFZBMCNFLLAIM-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-21(19,20)17-10-8-13-14(17)7-9-16(13)15(18)11-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3/t13-,14+/m1/s1.
What are the key properties of 1-[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-phenylethanone?
1-[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-phenylethanone has a molecular weight of 308.40 g/mol, XLogP of 0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-phenylethanone is sourced from PubChem (CID 97459058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).