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

C16H21FN2O4S — CID 72868955

IUPAC(3aR,6aR)-2-[2-(4-fluorophenyl)ethyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCS(=O)(=O)N1C[C@H]2CN(CCc3ccc(F)cc3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C16H21FN2O4S/c1-24(22,23)19-9-13-8-18(10-16(13,11-19)15(20)21)7-6-12-2-4-14(17)5-3-12/h2-5,13H,6-11H2,1H3,(H,20,21)/t13-,16-/m1/s1
InChIKeySBWZWTNSRVGYNU-CZUORRHYSA-N
MW356.42 g/mol
LogP0.65
Rot. Bonds5

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

(3aR,6aR)-2-[2-(4-fluorophenyl)ethyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72868955) has the molecular formula C16H21FN2O4S and a molecular weight of 356.42 g/mol. Its IUPAC name is (3aR,6aR)-2-[2-(4-fluorophenyl)ethyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-2-[2-(4-fluorophenyl)ethyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72868955
Molecular FormulaC16H21FN2O4S
Molecular Weight356.42 g/mol
Exact Mass356.12
IUPAC Name(3aR,6aR)-2-[2-(4-fluorophenyl)ethyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCS(=O)(=O)N1C[C@H]2CN(CCc3ccc(F)cc3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C16H21FN2O4S/c1-24(22,23)19-9-13-8-18(10-16(13,11-19)15(20)21)7-6-12-2-4-14(17)5-3-12/h2-5,13H,6-11H2,1H3,(H,20,21)/t13-,16-/m1/s1
InChIKeySBWZWTNSRVGYNU-CZUORRHYSA-N
XLogP0.65
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,6aR)-2-[2-(4-fluorophenyl)ethyl]-5-methylsulfonyl-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 (3aR,6aR)-2-[2-(4-fluorophenyl)ethyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-2-[2-(4-fluorophenyl)ethyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72868955) is (3aR,6aR)-2-[2-(4-fluorophenyl)ethyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-2-[2-(4-fluorophenyl)ethyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-2-[2-(4-fluorophenyl)ethyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CS(=O)(=O)N1C[C@H]2CN(CCc3ccc(F)cc3)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aR,6aR)-2-[2-(4-fluorophenyl)ethyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is SBWZWTNSRVGYNU-CZUORRHYSA-N. The full InChI is InChI=1S/C16H21FN2O4S/c1-24(22,23)19-9-13-8-18(10-16(13,11-19)15(20)21)7-6-12-2-4-14(17)5-3-12/h2-5,13H,6-11H2,1H3,(H,20,21)/t13-,16-/m1/s1.
What are the key properties of (3aR,6aR)-2-[2-(4-fluorophenyl)ethyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-2-[2-(4-fluorophenyl)ethyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 356.42 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2-[2-(4-fluorophenyl)ethyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72868955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).