(2R,3aR,6aR)-1-(4-methylsulfonylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid

C15H19NO6S2 — CID 59424861

IUPAC(2R,3aR,6aR)-1-(4-methylsulfonylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)N2[C@@H](C(=O)O)C[C@H]3CCC[C@H]32)cc1
InChIInChI=1S/C15H19NO6S2/c1-23(19,20)11-5-7-12(8-6-11)24(21,22)16-13-4-2-3-10(13)9-14(16)15(17)18/h5-8,10,13-14H,2-4,9H2,1H3,(H,17,18)/t10-,13-,14-/m1/s1
InChIKeyCTQKTELKTSZVNA-LERXQTSPSA-N
MW373.45 g/mol
LogP1.11
Rot. Bonds4

About (2R,3aR,6aR)-1-(4-methylsulfonylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid

(2R,3aR,6aR)-1-(4-methylsulfonylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid (PubChem CID 59424861) has the molecular formula C15H19NO6S2 and a molecular weight of 373.45 g/mol. Its IUPAC name is (2R,3aR,6aR)-1-(4-methylsulfonylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3aR,6aR)-1-(4-methylsulfonylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
PubChem CID59424861
Molecular FormulaC15H19NO6S2
Molecular Weight373.45 g/mol
Exact Mass373.07
IUPAC Name(2R,3aR,6aR)-1-(4-methylsulfonylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)N2[C@@H](C(=O)O)C[C@H]3CCC[C@H]32)cc1
InChIInChI=1S/C15H19NO6S2/c1-23(19,20)11-5-7-12(8-6-11)24(21,22)16-13-4-2-3-10(13)9-14(16)15(17)18/h5-8,10,13-14H,2-4,9H2,1H3,(H,17,18)/t10-,13-,14-/m1/s1
InChIKeyCTQKTELKTSZVNA-LERXQTSPSA-N
XLogP1.11
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3aR,6aR)-1-(4-methylsulfonylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid?
The IUPAC name of (2R,3aR,6aR)-1-(4-methylsulfonylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid (CID 59424861) is (2R,3aR,6aR)-1-(4-methylsulfonylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid.
What is the SMILES notation for (2R,3aR,6aR)-1-(4-methylsulfonylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid?
The canonical SMILES for (2R,3aR,6aR)-1-(4-methylsulfonylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid is CS(=O)(=O)c1ccc(S(=O)(=O)N2[C@@H](C(=O)O)C[C@H]3CCC[C@H]32)cc1.
What is the InChIKey of (2R,3aR,6aR)-1-(4-methylsulfonylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid?
The InChIKey is CTQKTELKTSZVNA-LERXQTSPSA-N. The full InChI is InChI=1S/C15H19NO6S2/c1-23(19,20)11-5-7-12(8-6-11)24(21,22)16-13-4-2-3-10(13)9-14(16)15(17)18/h5-8,10,13-14H,2-4,9H2,1H3,(H,17,18)/t10-,13-,14-/m1/s1.
What are the key properties of (2R,3aR,6aR)-1-(4-methylsulfonylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid?
(2R,3aR,6aR)-1-(4-methylsulfonylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid has a molecular weight of 373.45 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,6aR)-1-(4-methylsulfonylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 59424861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).