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

C13H22N2O5S — CID 120682979

IUPAC(3aS,6aR)-2-[2-(methanesulfonamido)-2-methylpropanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCC(C)(NS(C)(=O)=O)C(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C13H22N2O5S/c1-12(2,14-21(3,19)20)10(16)15-7-9-5-4-6-13(9,8-15)11(17)18/h9,14H,4-8H2,1-3H3,(H,17,18)/t9-,13+/m0/s1
InChIKeyQVXYYDOGRVNTJL-TVQRCGJNSA-N
MW318.40 g/mol
LogP0.03
Rot. Bonds4

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

(3aS,6aR)-2-[2-(methanesulfonamido)-2-methylpropanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120682979) has the molecular formula C13H22N2O5S and a molecular weight of 318.40 g/mol. Its IUPAC name is (3aS,6aR)-2-[2-(methanesulfonamido)-2-methylpropanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[2-(methanesulfonamido)-2-methylpropanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120682979
Molecular FormulaC13H22N2O5S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name(3aS,6aR)-2-[2-(methanesulfonamido)-2-methylpropanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCC(C)(NS(C)(=O)=O)C(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C13H22N2O5S/c1-12(2,14-21(3,19)20)10(16)15-7-9-5-4-6-13(9,8-15)11(17)18/h9,14H,4-8H2,1-3H3,(H,17,18)/t9-,13+/m0/s1
InChIKeyQVXYYDOGRVNTJL-TVQRCGJNSA-N
XLogP0.03
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-2-[2-(methanesulfonamido)-2-methylpropanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aS,6aR)-2-[2-(methylsulfamoyl)ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122011121
(3aS,6aR)-2-(2,2,3,3-tetrafluoropropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682356
(3aS,6aR)-2-(2-tert-butylsulfanylethylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122000382
(3aS,6aR)-2-(ethylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122052749
(3aS,6aR)-2-[(3-tert-butylcyclobutyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122015426
(3aS,6aR)-2-[(2-methylsulfonylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122075163
(3aS,6aR)-2-(2-methyl-2-thiophen-2-ylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683857
(3aS,6aR)-2-(1-methylcyclopentanecarbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682511
(3aS,6aR)-2-[1-(methylcarbamoyl)cyclopropanecarbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683237
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5,6,7,8,8a-octahydrocyclohepta[c]pyrrole-3a-carboxylic acid
CID 138013780
(3aS,6aR)-2-[2-(2-methylbutan-2-yloxy)ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122017192
(3aS,6aR)-2-(cycloheptanecarbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683762

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[2-(methanesulfonamido)-2-methylpropanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[2-(methanesulfonamido)-2-methylpropanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120682979) is (3aS,6aR)-2-[2-(methanesulfonamido)-2-methylpropanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[2-(methanesulfonamido)-2-methylpropanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[2-(methanesulfonamido)-2-methylpropanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is CC(C)(NS(C)(=O)=O)C(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-[2-(methanesulfonamido)-2-methylpropanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is QVXYYDOGRVNTJL-TVQRCGJNSA-N. The full InChI is InChI=1S/C13H22N2O5S/c1-12(2,14-21(3,19)20)10(16)15-7-9-5-4-6-13(9,8-15)11(17)18/h9,14H,4-8H2,1-3H3,(H,17,18)/t9-,13+/m0/s1.
What are the key properties of (3aS,6aR)-2-[2-(methanesulfonamido)-2-methylpropanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[2-(methanesulfonamido)-2-methylpropanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 318.40 g/mol, XLogP of 0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[2-(methanesulfonamido)-2-methylpropanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120682979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).