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

C17H24N2O5S — CID 72845398

IUPAC(3aS,6aS)-5-ethylsulfonyl-2-[(2-methoxyphenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCS(=O)(=O)N1C[C@@H]2CN(Cc3ccccc3OC)C[C@]2(C(=O)O)C1
InChIInChI=1S/C17H24N2O5S/c1-3-25(22,23)19-10-14-9-18(11-17(14,12-19)16(20)21)8-13-6-4-5-7-15(13)24-2/h4-7,14H,3,8-12H2,1-2H3,(H,20,21)/t14-,17-/m0/s1
InChIKeyGJYWQZSVKMKRSP-YOEHRIQHSA-N
MW368.46 g/mol
LogP0.86
Rot. Bonds6

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

(3aS,6aS)-5-ethylsulfonyl-2-[(2-methoxyphenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72845398) has the molecular formula C17H24N2O5S and a molecular weight of 368.46 g/mol. Its IUPAC name is (3aS,6aS)-5-ethylsulfonyl-2-[(2-methoxyphenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-ethylsulfonyl-2-[(2-methoxyphenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72845398
Molecular FormulaC17H24N2O5S
Molecular Weight368.46 g/mol
Exact Mass368.14
IUPAC Name(3aS,6aS)-5-ethylsulfonyl-2-[(2-methoxyphenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCS(=O)(=O)N1C[C@@H]2CN(Cc3ccccc3OC)C[C@]2(C(=O)O)C1
InChIInChI=1S/C17H24N2O5S/c1-3-25(22,23)19-10-14-9-18(11-17(14,12-19)16(20)21)8-13-6-4-5-7-15(13)24-2/h4-7,14H,3,8-12H2,1-2H3,(H,20,21)/t14-,17-/m0/s1
InChIKeyGJYWQZSVKMKRSP-YOEHRIQHSA-N
XLogP0.86
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,6aS)-5-ethylsulfonyl-2-[(2-methoxyphenyl)methyl]-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

Related Compounds

(3aS,6aS)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133114381
(3aR,6aR)-2-[(3-chloro-4-methoxyphenyl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72874812
(3aR,6aR)-2-[(2-amino-3-pyridinyl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133121426
(3aS,6aR)-2-[(2-butoxyphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045036
(3aR,6aR)-2-benzyl-5-cyclopropylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72887898
(3aR,6aR)-2-(1-benzothiophen-3-ylmethyl)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72908181
(3aR,6aR)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-5-ethylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133115583
5-ethylsulfonyl-2-[(1-propylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 156604501
(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-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-5-ethylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72902127
(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,6aR)-2-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045073

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-ethylsulfonyl-2-[(2-methoxyphenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-ethylsulfonyl-2-[(2-methoxyphenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72845398) is (3aS,6aS)-5-ethylsulfonyl-2-[(2-methoxyphenyl)methyl]-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-methoxyphenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-ethylsulfonyl-2-[(2-methoxyphenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CCS(=O)(=O)N1C[C@@H]2CN(Cc3ccccc3OC)C[C@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aS)-5-ethylsulfonyl-2-[(2-methoxyphenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is GJYWQZSVKMKRSP-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H24N2O5S/c1-3-25(22,23)19-10-14-9-18(11-17(14,12-19)16(20)21)8-13-6-4-5-7-15(13)24-2/h4-7,14H,3,8-12H2,1-2H3,(H,20,21)/t14-,17-/m0/s1.
What are the key properties of (3aS,6aS)-5-ethylsulfonyl-2-[(2-methoxyphenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-5-ethylsulfonyl-2-[(2-methoxyphenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 368.46 g/mol, XLogP of 0.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-ethylsulfonyl-2-[(2-methoxyphenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72845398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).