[(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-[(2R)-oxolan-2-yl]methanone

C13H18F3NO4S — CID 136587948

IUPAC[(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-[(2R)-oxolan-2-yl]methanone
SMILESO=C([C@H]1CCCO1)N1C[C@@H]2[C@@](C(F)(F)F)(CCCS2(=O)=O)C1
InChIInChI=1S/C13H18F3NO4S/c14-13(15,16)12-4-2-6-22(19,20)10(12)7-17(8-12)11(18)9-3-1-5-21-9/h9-10H,1-8H2/t9-,10-,12-/m1/s1
InChIKeyIPNFKFUEKPZKIG-CKYFFXLPSA-N
MW341.35 g/mol
LogP1.13
Rot. Bonds1

About [(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-[(2R)-oxolan-2-yl]methanone

[(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-[(2R)-oxolan-2-yl]methanone (PubChem CID 136587948) has the molecular formula C13H18F3NO4S and a molecular weight of 341.35 g/mol. Its IUPAC name is [(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-[(2R)-oxolan-2-yl]methanone.

Molecular Properties

Compound Name[(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-[(2R)-oxolan-2-yl]methanone
PubChem CID136587948
Molecular FormulaC13H18F3NO4S
Molecular Weight341.35 g/mol
Exact Mass341.09
IUPAC Name[(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-[(2R)-oxolan-2-yl]methanone
SMILESO=C([C@H]1CCCO1)N1C[C@@H]2[C@@](C(F)(F)F)(CCCS2(=O)=O)C1
InChIInChI=1S/C13H18F3NO4S/c14-13(15,16)12-4-2-6-22(19,20)10(12)7-17(8-12)11(18)9-3-1-5-21-9/h9-10H,1-8H2/t9-,10-,12-/m1/s1
InChIKeyIPNFKFUEKPZKIG-CKYFFXLPSA-N
XLogP1.13
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-[(2R)-oxolan-2-yl]methanone with MolForge

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Related Compounds

3-fluoro-1-(oxolane-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 115731713
(3,4-dihydroxypyrrolidin-1-yl)-(oxan-2-yl)methanone
CID 106671015
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(oxan-2-yl)methanone
CID 79403349
1-[(2S)-oxolane-2-carbonyl]azetidine-3-carboxylic acid
CID 104855720
[(2R)-oxolan-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 1222722
[(3R)-3-methylpyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 143794584
2-oxa-7-azaspiro[3.5]nonan-7-yl(oxolan-2-yl)methanone
CID 131655037
(3,5-dimethylpiperazin-1-yl)-[(2S)-oxolan-2-yl]methanone
CID 104856276
(3,5-dimethylpiperazin-1-yl)-(oxolan-2-yl)methanone
CID 63863884
[(3R)-3-aminopyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 94339947
2-bromo-2-methyl-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one
CID 114327369
(2,2-dimethylmorpholin-4-yl)-(oxolan-2-yl)methanone
CID 51078971

Frequently Asked Questions

What is the IUPAC name of [(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-[(2R)-oxolan-2-yl]methanone?
The IUPAC name of [(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-[(2R)-oxolan-2-yl]methanone (CID 136587948) is [(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-[(2R)-oxolan-2-yl]methanone.
What is the SMILES notation for [(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-[(2R)-oxolan-2-yl]methanone?
The canonical SMILES for [(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-[(2R)-oxolan-2-yl]methanone is O=C([C@H]1CCCO1)N1C[C@@H]2[C@@](C(F)(F)F)(CCCS2(=O)=O)C1.
What is the InChIKey of [(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-[(2R)-oxolan-2-yl]methanone?
The InChIKey is IPNFKFUEKPZKIG-CKYFFXLPSA-N. The full InChI is InChI=1S/C13H18F3NO4S/c14-13(15,16)12-4-2-6-22(19,20)10(12)7-17(8-12)11(18)9-3-1-5-21-9/h9-10H,1-8H2/t9-,10-,12-/m1/s1.
What are the key properties of [(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-[(2R)-oxolan-2-yl]methanone?
[(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-[(2R)-oxolan-2-yl]methanone has a molecular weight of 341.35 g/mol, XLogP of 1.13, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-[(2R)-oxolan-2-yl]methanone is sourced from PubChem (CID 136587948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).