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

C13H23NO4S — CID 120679649

IUPAC(3aS,6aR)-2-(2-methylbutylsulfonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCCC(C)CS(=O)(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C13H23NO4S/c1-3-10(2)8-19(17,18)14-7-11-5-4-6-13(11,9-14)12(15)16/h10-11H,3-9H2,1-2H3,(H,15,16)/t10?,11-,13+/m0/s1
InChIKeyWJQXXXKUZZUSOE-QMDRTORHSA-N
MW289.40 g/mol
LogP1.55
Rot. Bonds5

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

(3aS,6aR)-2-(2-methylbutylsulfonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120679649) has the molecular formula C13H23NO4S and a molecular weight of 289.40 g/mol. Its IUPAC name is (3aS,6aR)-2-(2-methylbutylsulfonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-(2-methylbutylsulfonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120679649
Molecular FormulaC13H23NO4S
Molecular Weight289.40 g/mol
Exact Mass289.13
IUPAC Name(3aS,6aR)-2-(2-methylbutylsulfonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCCC(C)CS(=O)(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C13H23NO4S/c1-3-10(2)8-19(17,18)14-7-11-5-4-6-13(11,9-14)12(15)16/h10-11H,3-9H2,1-2H3,(H,15,16)/t10?,11-,13+/m0/s1
InChIKeyWJQXXXKUZZUSOE-QMDRTORHSA-N
XLogP1.55
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3aS,6aR)-2-(2-methylpropylsulfonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679642
(3aS,6aR)-2-butylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679273
(3aS,6aR)-2-cyclopropylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679585
(3aS,6aR)-2-pent-4-enylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122070895
(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-(2-methylpropylsulfonyl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681902
(3aS,6aR)-2-[(3-bromophenyl)methylsulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122070785
(3aS,6aR)-2-[2-methoxyethyl(methyl)sulfamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679601
(3aS,6aR)-2-[4-(methoxymethyl)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122070688
(3aS,6aR)-2-(3,5-dimethylhexanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683588
(3aS,6aR)-2-(1-propylsulfonylpiperidine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683356
(3aS,6aR)-2-(4-fluoro-3,5-dimethylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679258

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(2-methylbutylsulfonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-(2-methylbutylsulfonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120679649) is (3aS,6aR)-2-(2-methylbutylsulfonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-(2-methylbutylsulfonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-(2-methylbutylsulfonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is CCC(C)CS(=O)(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-(2-methylbutylsulfonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is WJQXXXKUZZUSOE-QMDRTORHSA-N. The full InChI is InChI=1S/C13H23NO4S/c1-3-10(2)8-19(17,18)14-7-11-5-4-6-13(11,9-14)12(15)16/h10-11H,3-9H2,1-2H3,(H,15,16)/t10?,11-,13+/m0/s1.
What are the key properties of (3aS,6aR)-2-(2-methylbutylsulfonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-(2-methylbutylsulfonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 289.40 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(2-methylbutylsulfonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120679649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).