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

C14H22N4O4S — CID 72924518

IUPAC(3aR,6aR)-2-(3-imidazol-1-ylpropyl)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCS(=O)(=O)N1C[C@H]2CN(CCCn3ccnc3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C14H22N4O4S/c1-23(21,22)18-8-12-7-17(9-14(12,10-18)13(19)20)5-2-4-16-6-3-15-11-16/h3,6,11-12H,2,4-5,7-10H2,1H3,(H,19,20)/t12-,14-/m1/s1
InChIKeyRJMNRCZTVIDIBE-TZMCWYRMSA-N
MW342.42 g/mol
LogP-0.45
Rot. Bonds6

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

(3aR,6aR)-2-(3-imidazol-1-ylpropyl)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72924518) has the molecular formula C14H22N4O4S and a molecular weight of 342.42 g/mol. Its IUPAC name is (3aR,6aR)-2-(3-imidazol-1-ylpropyl)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-2-(3-imidazol-1-ylpropyl)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72924518
Molecular FormulaC14H22N4O4S
Molecular Weight342.42 g/mol
Exact Mass342.14
IUPAC Name(3aR,6aR)-2-(3-imidazol-1-ylpropyl)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCS(=O)(=O)N1C[C@H]2CN(CCCn3ccnc3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C14H22N4O4S/c1-23(21,22)18-8-12-7-17(9-14(12,10-18)13(19)20)5-2-4-16-6-3-15-11-16/h3,6,11-12H,2,4-5,7-10H2,1H3,(H,19,20)/t12-,14-/m1/s1
InChIKeyRJMNRCZTVIDIBE-TZMCWYRMSA-N
XLogP-0.45
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,6aR)-2-(3-imidazol-1-ylpropyl)-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

Related Compounds

(3aR,6aR)-5-methylsulfonyl-2-[(E)-3-phenylprop-2-enyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72839036
5-ethylsulfonyl-2-[(1-propylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 156604501
(3S)-N-(3-imidazol-1-ylpropyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 27026398
(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
N-(3-imidazol-1-ylpropyl)-1-methylsulfonylpiperidin-4-amine
CID 61494543
(3S)-1-(3-imidazol-1-ylpropyl)pyrrolidin-3-ol
CID 79031633
N-(6-imidazol-1-ylhexyl)methanesulfonamide
CID 110441232
(3aS,6aS)-2-prop-2-enyl-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133115785
N-(3-imidazol-1-ylpropyl)ethanesulfonamide
CID 19685069
(3aR,6aR)-5-cyclopentyl-2-[2-(1,2,4-triazol-4-yl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72867556
carbonic acid;1-dodecylimidazole
CID 175596781
(3aS,8aR)-5-(furan-2-ylmethyl)-2-methylsulfonyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;2,2,2-trifluoroacetic acid
CID 155825947

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-2-(3-imidazol-1-ylpropyl)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-2-(3-imidazol-1-ylpropyl)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72924518) is (3aR,6aR)-2-(3-imidazol-1-ylpropyl)-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-imidazol-1-ylpropyl)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-2-(3-imidazol-1-ylpropyl)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CS(=O)(=O)N1C[C@H]2CN(CCCn3ccnc3)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aR,6aR)-2-(3-imidazol-1-ylpropyl)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is RJMNRCZTVIDIBE-TZMCWYRMSA-N. The full InChI is InChI=1S/C14H22N4O4S/c1-23(21,22)18-8-12-7-17(9-14(12,10-18)13(19)20)5-2-4-16-6-3-15-11-16/h3,6,11-12H,2,4-5,7-10H2,1H3,(H,19,20)/t12-,14-/m1/s1.
What are the key properties of (3aR,6aR)-2-(3-imidazol-1-ylpropyl)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-2-(3-imidazol-1-ylpropyl)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 342.42 g/mol, XLogP of -0.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2-(3-imidazol-1-ylpropyl)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72924518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).