(3aS,6aR)-5-(methylsulfonyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid

C10H17NO5S — CID 87174916

IUPAC(3aS,6aR)-5-(methylsulfonyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
SMILESCS(=O)(=O)OCC1C[C@@H]2CN(C(=O)O)C[C@@H]2C1
InChIInChI=1S/C10H17NO5S/c1-17(14,15)16-6-7-2-8-4-11(10(12)13)5-9(8)3-7/h7-9H,2-6H2,1H3,(H,12,13)/t7?,8-,9+
InChIKeyALDRQGNMDMTWTF-CBLAIPOGSA-N
MW263.31 g/mol
LogP0.60
Rot. Bonds3

About (3aS,6aR)-5-(methylsulfonyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid

(3aS,6aR)-5-(methylsulfonyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid (PubChem CID 87174916) has the molecular formula C10H17NO5S and a molecular weight of 263.31 g/mol. Its IUPAC name is (3aS,6aR)-5-(methylsulfonyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-5-(methylsulfonyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
PubChem CID87174916
Molecular FormulaC10H17NO5S
Molecular Weight263.31 g/mol
Exact Mass263.08
IUPAC Name(3aS,6aR)-5-(methylsulfonyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
SMILESCS(=O)(=O)OCC1C[C@@H]2CN(C(=O)O)C[C@@H]2C1
InChIInChI=1S/C10H17NO5S/c1-17(14,15)16-6-7-2-8-4-11(10(12)13)5-9(8)3-7/h7-9H,2-6H2,1H3,(H,12,13)/t7?,8-,9+
InChIKeyALDRQGNMDMTWTF-CBLAIPOGSA-N
XLogP0.60
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-(methylsulfonyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid?
The IUPAC name of (3aS,6aR)-5-(methylsulfonyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid (CID 87174916) is (3aS,6aR)-5-(methylsulfonyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-5-(methylsulfonyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid?
The canonical SMILES for (3aS,6aR)-5-(methylsulfonyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid is CS(=O)(=O)OCC1C[C@@H]2CN(C(=O)O)C[C@@H]2C1.
What is the InChIKey of (3aS,6aR)-5-(methylsulfonyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid?
The InChIKey is ALDRQGNMDMTWTF-CBLAIPOGSA-N. The full InChI is InChI=1S/C10H17NO5S/c1-17(14,15)16-6-7-2-8-4-11(10(12)13)5-9(8)3-7/h7-9H,2-6H2,1H3,(H,12,13)/t7?,8-,9+.
What are the key properties of (3aS,6aR)-5-(methylsulfonyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid?
(3aS,6aR)-5-(methylsulfonyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid has a molecular weight of 263.31 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-(methylsulfonyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid is sourced from PubChem (CID 87174916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).