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

C11H20ClNO7S2 — CID 87174915

IUPAC(3aS,6aR)-5-(methylsulfonyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid;methanesulfonyl chloride
SMILESCS(=O)(=O)Cl.CS(=O)(=O)OCC1C[C@@H]2CN(C(=O)O)C[C@@H]2C1
InChIInChI=1S/C10H17NO5S.CH3ClO2S/c1-17(14,15)16-6-7-2-8-4-11(10(12)13)5-9(8)3-7;1-5(2,3)4/h7-9H,2-6H2,1H3,(H,12,13);1H3/t7?,8-,9+;
InChIKeyAGTHACJSVFSLQB-QGGRMKRSSA-N
MW377.87 g/mol
LogP0.78
Rot. Bonds3

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

(3aS,6aR)-5-(methylsulfonyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid;methanesulfonyl chloride (PubChem CID 87174915) has the molecular formula C11H20ClNO7S2 and a molecular weight of 377.87 g/mol. Its IUPAC name is (3aS,6aR)-5-(methylsulfonyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid;methanesulfonyl chloride.

Molecular Properties

Compound Name(3aS,6aR)-5-(methylsulfonyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid;methanesulfonyl chloride
PubChem CID87174915
Molecular FormulaC11H20ClNO7S2
Molecular Weight377.87 g/mol
Exact Mass377.04
IUPAC Name(3aS,6aR)-5-(methylsulfonyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid;methanesulfonyl chloride
SMILESCS(=O)(=O)Cl.CS(=O)(=O)OCC1C[C@@H]2CN(C(=O)O)C[C@@H]2C1
InChIInChI=1S/C10H17NO5S.CH3ClO2S/c1-17(14,15)16-6-7-2-8-4-11(10(12)13)5-9(8)3-7;1-5(2,3)4/h7-9H,2-6H2,1H3,(H,12,13);1H3/t7?,8-,9+;
InChIKeyAGTHACJSVFSLQB-QGGRMKRSSA-N
XLogP0.78
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.87
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aS,6aR)-5-(methylsulfonyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid;methanesulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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;methanesulfonyl chloride?
The IUPAC name of (3aS,6aR)-5-(methylsulfonyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid;methanesulfonyl chloride (CID 87174915) is (3aS,6aR)-5-(methylsulfonyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid;methanesulfonyl chloride.
What is the SMILES notation for (3aS,6aR)-5-(methylsulfonyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid;methanesulfonyl chloride?
The canonical SMILES for (3aS,6aR)-5-(methylsulfonyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid;methanesulfonyl chloride is CS(=O)(=O)Cl.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;methanesulfonyl chloride?
The InChIKey is AGTHACJSVFSLQB-QGGRMKRSSA-N. The full InChI is InChI=1S/C10H17NO5S.CH3ClO2S/c1-17(14,15)16-6-7-2-8-4-11(10(12)13)5-9(8)3-7;1-5(2,3)4/h7-9H,2-6H2,1H3,(H,12,13);1H3/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;methanesulfonyl chloride?
(3aS,6aR)-5-(methylsulfonyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid;methanesulfonyl chloride has a molecular weight of 377.87 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 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;methanesulfonyl chloride is sourced from PubChem (CID 87174915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).