(3aS,6aR)-2-[2-methoxyethyl(methyl)sulfamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C12H22N2O5S — CID 120679601

IUPAC(3aS,6aR)-2-[2-methoxyethyl(methyl)sulfamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCOCCN(C)S(=O)(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C12H22N2O5S/c1-13(6-7-19-2)20(17,18)14-8-10-4-3-5-12(10,9-14)11(15)16/h10H,3-9H2,1-2H3,(H,15,16)/t10-,12+/m0/s1
InChIKeyORZJSBMKFUTLEY-CMPLNLGQSA-N
MW306.38 g/mol
LogP-0.00
Rot. Bonds6

About (3aS,6aR)-2-[2-methoxyethyl(methyl)sulfamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[2-methoxyethyl(methyl)sulfamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120679601) has the molecular formula C12H22N2O5S and a molecular weight of 306.38 g/mol. Its IUPAC name is (3aS,6aR)-2-[2-methoxyethyl(methyl)sulfamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[2-methoxyethyl(methyl)sulfamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120679601
Molecular FormulaC12H22N2O5S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC Name(3aS,6aR)-2-[2-methoxyethyl(methyl)sulfamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCOCCN(C)S(=O)(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C12H22N2O5S/c1-13(6-7-19-2)20(17,18)14-8-10-4-3-5-12(10,9-14)11(15)16/h10H,3-9H2,1-2H3,(H,15,16)/t10-,12+/m0/s1
InChIKeyORZJSBMKFUTLEY-CMPLNLGQSA-N
XLogP-0.00
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,6aR)-2-cyclopropylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679585
(3aS,6aR)-2-butylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679273
(3aS,6aR)-2-[4-(methoxymethyl)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122070688
(3aS,6aR)-2-(2-methylpropylsulfonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679642
(3aS,6aR)-2-(4-methylsulfonylpiperazin-1-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679339
(3aS,6aR)-2-(2-methylbutylsulfonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679649
(3aS,6aR)-2-[4-(dimethylcarbamoyl)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122070842
(3aS,6aR)-2-(4-fluoro-3,5-dimethylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679258
1-[2-methoxyethyl(methyl)sulfamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122105789
(3aS,6aR)-2-(2,5-dimethylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679523
(3aS,6aR)-2-pent-4-enylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122070895
3-(dimethylsulfamoyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 164647132

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[2-methoxyethyl(methyl)sulfamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[2-methoxyethyl(methyl)sulfamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120679601) is (3aS,6aR)-2-[2-methoxyethyl(methyl)sulfamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[2-methoxyethyl(methyl)sulfamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[2-methoxyethyl(methyl)sulfamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is COCCN(C)S(=O)(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-[2-methoxyethyl(methyl)sulfamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is ORZJSBMKFUTLEY-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H22N2O5S/c1-13(6-7-19-2)20(17,18)14-8-10-4-3-5-12(10,9-14)11(15)16/h10H,3-9H2,1-2H3,(H,15,16)/t10-,12+/m0/s1.
What are the key properties of (3aS,6aR)-2-[2-methoxyethyl(methyl)sulfamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[2-methoxyethyl(methyl)sulfamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 306.38 g/mol, XLogP of -0.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[2-methoxyethyl(methyl)sulfamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120679601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).