(3aS,6aS)-5-ethylsulfonyl-2-[2-(3-fluorophenyl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C17H23FN2O4S — CID 72936407

IUPAC(3aS,6aS)-5-ethylsulfonyl-2-[2-(3-fluorophenyl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCS(=O)(=O)N1C[C@@H]2CN(CCc3cccc(F)c3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C17H23FN2O4S/c1-2-25(23,24)20-10-14-9-19(11-17(14,12-20)16(21)22)7-6-13-4-3-5-15(18)8-13/h3-5,8,14H,2,6-7,9-12H2,1H3,(H,21,22)/t14-,17-/m0/s1
InChIKeyGWBZHPFOSDIWTB-YOEHRIQHSA-N
MW370.45 g/mol
LogP1.04
Rot. Bonds6

About (3aS,6aS)-5-ethylsulfonyl-2-[2-(3-fluorophenyl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-5-ethylsulfonyl-2-[2-(3-fluorophenyl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72936407) has the molecular formula C17H23FN2O4S and a molecular weight of 370.45 g/mol. Its IUPAC name is (3aS,6aS)-5-ethylsulfonyl-2-[2-(3-fluorophenyl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-ethylsulfonyl-2-[2-(3-fluorophenyl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72936407
Molecular FormulaC17H23FN2O4S
Molecular Weight370.45 g/mol
Exact Mass370.14
IUPAC Name(3aS,6aS)-5-ethylsulfonyl-2-[2-(3-fluorophenyl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCS(=O)(=O)N1C[C@@H]2CN(CCc3cccc(F)c3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C17H23FN2O4S/c1-2-25(23,24)20-10-14-9-19(11-17(14,12-20)16(21)22)7-6-13-4-3-5-15(18)8-13/h3-5,8,14H,2,6-7,9-12H2,1H3,(H,21,22)/t14-,17-/m0/s1
InChIKeyGWBZHPFOSDIWTB-YOEHRIQHSA-N
XLogP1.04
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aS)-5-ethylsulfonyl-2-[2-(3-fluorophenyl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-ethylsulfonyl-2-[2-(3-fluorophenyl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-ethylsulfonyl-2-[2-(3-fluorophenyl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72936407) is (3aS,6aS)-5-ethylsulfonyl-2-[2-(3-fluorophenyl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-ethylsulfonyl-2-[2-(3-fluorophenyl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-ethylsulfonyl-2-[2-(3-fluorophenyl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CCS(=O)(=O)N1C[C@@H]2CN(CCc3cccc(F)c3)C[C@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aS)-5-ethylsulfonyl-2-[2-(3-fluorophenyl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is GWBZHPFOSDIWTB-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H23FN2O4S/c1-2-25(23,24)20-10-14-9-19(11-17(14,12-20)16(21)22)7-6-13-4-3-5-15(18)8-13/h3-5,8,14H,2,6-7,9-12H2,1H3,(H,21,22)/t14-,17-/m0/s1.
What are the key properties of (3aS,6aS)-5-ethylsulfonyl-2-[2-(3-fluorophenyl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-5-ethylsulfonyl-2-[2-(3-fluorophenyl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 370.45 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-ethylsulfonyl-2-[2-(3-fluorophenyl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72936407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).