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

C16H21FN2O4S — CID 72937582

IUPAC(3aR,6aR)-2-[(4-fluoro-3-methylphenyl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1cc(CN2C[C@@H]3CN(S(C)(=O)=O)C[C@]3(C(=O)O)C2)ccc1F
InChIInChI=1S/C16H21FN2O4S/c1-11-5-12(3-4-14(11)17)6-18-7-13-8-19(24(2,22)23)10-16(13,9-18)15(20)21/h3-5,13H,6-10H2,1-2H3,(H,20,21)/t13-,16-/m1/s1
InChIKeyKNZKALJFWKFLGY-CZUORRHYSA-N
MW356.42 g/mol
LogP0.91
Rot. Bonds4

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

(3aR,6aR)-2-[(4-fluoro-3-methylphenyl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72937582) has the molecular formula C16H21FN2O4S and a molecular weight of 356.42 g/mol. Its IUPAC name is (3aR,6aR)-2-[(4-fluoro-3-methylphenyl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-2-[(4-fluoro-3-methylphenyl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72937582
Molecular FormulaC16H21FN2O4S
Molecular Weight356.42 g/mol
Exact Mass356.12
IUPAC Name(3aR,6aR)-2-[(4-fluoro-3-methylphenyl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1cc(CN2C[C@@H]3CN(S(C)(=O)=O)C[C@]3(C(=O)O)C2)ccc1F
InChIInChI=1S/C16H21FN2O4S/c1-11-5-12(3-4-14(11)17)6-18-7-13-8-19(24(2,22)23)10-16(13,9-18)15(20)21/h3-5,13H,6-10H2,1-2H3,(H,20,21)/t13-,16-/m1/s1
InChIKeyKNZKALJFWKFLGY-CZUORRHYSA-N
XLogP0.91
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,6aR)-2-[(4-fluoro-3-methylphenyl)methyl]-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-[(4-fluoro-3-methylphenyl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-2-[(4-fluoro-3-methylphenyl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72937582) is (3aR,6aR)-2-[(4-fluoro-3-methylphenyl)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-[(4-fluoro-3-methylphenyl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-2-[(4-fluoro-3-methylphenyl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is Cc1cc(CN2C[C@@H]3CN(S(C)(=O)=O)C[C@]3(C(=O)O)C2)ccc1F.
What is the InChIKey of (3aR,6aR)-2-[(4-fluoro-3-methylphenyl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is KNZKALJFWKFLGY-CZUORRHYSA-N. The full InChI is InChI=1S/C16H21FN2O4S/c1-11-5-12(3-4-14(11)17)6-18-7-13-8-19(24(2,22)23)10-16(13,9-18)15(20)21/h3-5,13H,6-10H2,1-2H3,(H,20,21)/t13-,16-/m1/s1.
What are the key properties of (3aR,6aR)-2-[(4-fluoro-3-methylphenyl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-2-[(4-fluoro-3-methylphenyl)methyl]-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 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2-[(4-fluoro-3-methylphenyl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72937582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).