(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

C15H23N3O4S2 — CID 133115583

IUPAC(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
SMILESCCS(=O)(=O)N1C[C@H]2CN(Cc3nc(C)c(C)s3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C15H23N3O4S2/c1-4-24(21,22)18-6-12-5-17(8-15(12,9-18)14(19)20)7-13-16-10(2)11(3)23-13/h12H,4-9H2,1-3H3,(H,19,20)/t12-,15-/m1/s1
InChIKeyXANKIDRGTDPJLM-IUODEOHRSA-N
MW373.50 g/mol
LogP0.93
Rot. Bonds5

About (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

(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 (PubChem CID 133115583) has the molecular formula C15H23N3O4S2 and a molecular weight of 373.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133115583
Molecular FormulaC15H23N3O4S2
Molecular Weight373.50 g/mol
Exact Mass373.11
IUPAC Name(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
SMILESCCS(=O)(=O)N1C[C@H]2CN(Cc3nc(C)c(C)s3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C15H23N3O4S2/c1-4-24(21,22)18-6-12-5-17(8-15(12,9-18)14(19)20)7-13-16-10(2)11(3)23-13/h12H,4-9H2,1-3H3,(H,19,20)/t12-,15-/m1/s1
InChIKeyXANKIDRGTDPJLM-IUODEOHRSA-N
XLogP0.93
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

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)-5-methylsulfonyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72926836
(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
(3aR,6aR)-5-methylsulfonyl-2-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72863348
(3aS,6aS)-5-ethylsulfonyl-2-[(2-methoxyphenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72845398
(3aS,6aS)-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133133227
(3R,4S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 163316107
(3aR,6aR)-2-methyl-5-[(3-methylpyrazin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133127959
(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
(3aS,6aS)-5-methylsulfonyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133123506
(3aR,6aR)-2-benzyl-5-cyclopropylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72887898
(3S,4R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-(hydroxymethyl)-4-propylpiperidin-3-ol
CID 134696890

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCS(=O)(=O)N1C[C@H]2CN(Cc3nc(C)c(C)s3)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (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?
The InChIKey is XANKIDRGTDPJLM-IUODEOHRSA-N. The full InChI is InChI=1S/C15H23N3O4S2/c1-4-24(21,22)18-6-12-5-17(8-15(12,9-18)14(19)20)7-13-16-10(2)11(3)23-13/h12H,4-9H2,1-3H3,(H,19,20)/t12-,15-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 373.50 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 133115583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).