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

C15H18F2N2O4S — CID 72940483

IUPAC(3aR,6aR)-2-[(3,5-difluorophenyl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCS(=O)(=O)N1C[C@H]2CN(Cc3cc(F)cc(F)c3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C15H18F2N2O4S/c1-24(22,23)19-7-11-6-18(8-15(11,9-19)14(20)21)5-10-2-12(16)4-13(17)3-10/h2-4,11H,5-9H2,1H3,(H,20,21)/t11-,15-/m1/s1
InChIKeyMTWAQCMEVVEOMW-IAQYHMDHSA-N
MW360.38 g/mol
LogP0.74
Rot. Bonds4

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

(3aR,6aR)-2-[(3,5-difluorophenyl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72940483) has the molecular formula C15H18F2N2O4S and a molecular weight of 360.38 g/mol. Its IUPAC name is (3aR,6aR)-2-[(3,5-difluorophenyl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-2-[(3,5-difluorophenyl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72940483
Molecular FormulaC15H18F2N2O4S
Molecular Weight360.38 g/mol
Exact Mass360.10
IUPAC Name(3aR,6aR)-2-[(3,5-difluorophenyl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCS(=O)(=O)N1C[C@H]2CN(Cc3cc(F)cc(F)c3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C15H18F2N2O4S/c1-24(22,23)19-7-11-6-18(8-15(11,9-19)14(20)21)5-10-2-12(16)4-13(17)3-10/h2-4,11H,5-9H2,1H3,(H,20,21)/t11-,15-/m1/s1
InChIKeyMTWAQCMEVVEOMW-IAQYHMDHSA-N
XLogP0.74
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,6aR)-2-[(3,5-difluorophenyl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-2-[(3,5-difluorophenyl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-2-[(3,5-difluorophenyl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72940483) is (3aR,6aR)-2-[(3,5-difluorophenyl)methyl]-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-[(3,5-difluorophenyl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-2-[(3,5-difluorophenyl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CS(=O)(=O)N1C[C@H]2CN(Cc3cc(F)cc(F)c3)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aR,6aR)-2-[(3,5-difluorophenyl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is MTWAQCMEVVEOMW-IAQYHMDHSA-N. The full InChI is InChI=1S/C15H18F2N2O4S/c1-24(22,23)19-7-11-6-18(8-15(11,9-19)14(20)21)5-10-2-12(16)4-13(17)3-10/h2-4,11H,5-9H2,1H3,(H,20,21)/t11-,15-/m1/s1.
What are the key properties of (3aR,6aR)-2-[(3,5-difluorophenyl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-2-[(3,5-difluorophenyl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 360.38 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2-[(3,5-difluorophenyl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72940483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).