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

C15H19FN2O4S — CID 72855668

IUPAC(3aS,6aS)-5-[(4-fluorophenyl)methylsulfonyl]-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCN1C[C@H]2CN(S(=O)(=O)Cc3ccc(F)cc3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C15H19FN2O4S/c1-17-6-12-7-18(10-15(12,9-17)14(19)20)23(21,22)8-11-2-4-13(16)5-3-11/h2-5,12H,6-10H2,1H3,(H,19,20)/t12-,15-/m0/s1
InChIKeyJSSZOHZWNBZMJX-WFASDCNBSA-N
MW342.39 g/mol
LogP0.60
Rot. Bonds4

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

(3aS,6aS)-5-[(4-fluorophenyl)methylsulfonyl]-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72855668) has the molecular formula C15H19FN2O4S and a molecular weight of 342.39 g/mol. Its IUPAC name is (3aS,6aS)-5-[(4-fluorophenyl)methylsulfonyl]-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-[(4-fluorophenyl)methylsulfonyl]-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72855668
Molecular FormulaC15H19FN2O4S
Molecular Weight342.39 g/mol
Exact Mass342.10
IUPAC Name(3aS,6aS)-5-[(4-fluorophenyl)methylsulfonyl]-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCN1C[C@H]2CN(S(=O)(=O)Cc3ccc(F)cc3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C15H19FN2O4S/c1-17-6-12-7-18(10-15(12,9-17)14(19)20)23(21,22)8-11-2-4-13(16)5-3-11/h2-5,12H,6-10H2,1H3,(H,19,20)/t12-,15-/m0/s1
InChIKeyJSSZOHZWNBZMJX-WFASDCNBSA-N
XLogP0.60
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-ethyl-1-[(4-fluorophenyl)methylsulfonyl]pyrrolidine-3-carboxylic acid
CID 63149488
(3S,4S)-4-(dimethylamino)-1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-3-ol
CID 131929131
(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
(3aR,6aR)-2-[(2-chloro-4-fluorophenyl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72840768
(3aS,6aS)-2-acetyl-5-[(2-chlorophenyl)methylsulfonyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72857411
(3aS,6aS)-5-[(4-methylphenyl)methylsulfonyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid
CID 166288062
(6R)-4-[(4-fluorophenyl)methylsulfonyl]-6-(methoxymethyl)-2,2-dimethylmorpholine
CID 129484478
3-(2,5-dimethylpyrrolidin-1-yl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine
CID 75526438
4-[(4-fluorophenyl)methylsulfonyl]-N-propylpiperazine-1-carboxamide
CID 110811161
(3aS,6aS)-5-ethylsulfonyl-2-[(2-methoxyphenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72845398
(3aR,6aR)-2-benzyl-5-cyclopropylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72887898
N-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-yl]acetamide
CID 49458586

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-[(4-fluorophenyl)methylsulfonyl]-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-[(4-fluorophenyl)methylsulfonyl]-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72855668) is (3aS,6aS)-5-[(4-fluorophenyl)methylsulfonyl]-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-[(4-fluorophenyl)methylsulfonyl]-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-[(4-fluorophenyl)methylsulfonyl]-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CN1C[C@H]2CN(S(=O)(=O)Cc3ccc(F)cc3)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aS)-5-[(4-fluorophenyl)methylsulfonyl]-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is JSSZOHZWNBZMJX-WFASDCNBSA-N. The full InChI is InChI=1S/C15H19FN2O4S/c1-17-6-12-7-18(10-15(12,9-17)14(19)20)23(21,22)8-11-2-4-13(16)5-3-11/h2-5,12H,6-10H2,1H3,(H,19,20)/t12-,15-/m0/s1.
What are the key properties of (3aS,6aS)-5-[(4-fluorophenyl)methylsulfonyl]-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-5-[(4-fluorophenyl)methylsulfonyl]-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 342.39 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-[(4-fluorophenyl)methylsulfonyl]-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72855668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).