1-[(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone

C16H21FN2O4S — CID 155873171

IUPAC1-[(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2C[C@H]3CCN(S(C)(=O)=O)[C@H]3C2)cc1F
InChIInChI=1S/C16H21FN2O4S/c1-23-15-4-3-11(7-13(15)17)8-16(20)18-9-12-5-6-19(14(12)10-18)24(2,21)22/h3-4,7,12,14H,5-6,8-10H2,1-2H3/t12-,14+/m1/s1
InChIKeyKOWQUTLKXYJTSI-OCCSQVGLSA-N
MW356.42 g/mol
LogP0.87
Rot. Bonds4

About 1-[(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone

1-[(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone (PubChem CID 155873171) has the molecular formula C16H21FN2O4S and a molecular weight of 356.42 g/mol. Its IUPAC name is 1-[(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
PubChem CID155873171
Molecular FormulaC16H21FN2O4S
Molecular Weight356.42 g/mol
Exact Mass356.12
IUPAC Name1-[(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2C[C@H]3CCN(S(C)(=O)=O)[C@H]3C2)cc1F
InChIInChI=1S/C16H21FN2O4S/c1-23-15-4-3-11(7-13(15)17)8-16(20)18-9-12-5-6-19(14(12)10-18)24(2,21)22/h3-4,7,12,14H,5-6,8-10H2,1-2H3/t12-,14+/m1/s1
InChIKeyKOWQUTLKXYJTSI-OCCSQVGLSA-N
XLogP0.87
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(azepan-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
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CID 172912091
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2-[1-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperidin-4-yl]acetic acid
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2-(3-fluoro-4-methoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 119538507
(2S)-1-[2-(3-fluoro-4-methoxyphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 61137100
(2R)-1-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperidine-2-carboxylic acid
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2-(3-fluoro-4-methoxyphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26260796
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 110802400
1-[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 133129821

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone?
The IUPAC name of 1-[(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone (CID 155873171) is 1-[(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2C[C@H]3CCN(S(C)(=O)=O)[C@H]3C2)cc1F.
What is the InChIKey of 1-[(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone?
The InChIKey is KOWQUTLKXYJTSI-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H21FN2O4S/c1-23-15-4-3-11(7-13(15)17)8-16(20)18-9-12-5-6-19(14(12)10-18)24(2,21)22/h3-4,7,12,14H,5-6,8-10H2,1-2H3/t12-,14+/m1/s1.
What are the key properties of 1-[(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone?
1-[(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone has a molecular weight of 356.42 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone is sourced from PubChem (CID 155873171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).