[(3aR,6aS)-2-(dimethylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] methanesulfonate

C11H20N2O4S — CID 59151526

IUPAC[(3aR,6aS)-2-(dimethylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] methanesulfonate
SMILESCN(C)C(=O)N1C[C@H]2CC(OS(C)(=O)=O)C[C@H]2C1
InChIInChI=1S/C11H20N2O4S/c1-12(2)11(14)13-6-8-4-10(5-9(8)7-13)17-18(3,15)16/h8-10H,4-7H2,1-3H3/t8-,9+,10?
InChIKeyDAMJMLBZGMPRMT-ULKQDVFKSA-N
MW276.36 g/mol
LogP0.35
Rot. Bonds2

About [(3aR,6aS)-2-(dimethylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] methanesulfonate

[(3aR,6aS)-2-(dimethylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] methanesulfonate (PubChem CID 59151526) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is [(3aR,6aS)-2-(dimethylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] methanesulfonate.

Molecular Properties

Compound Name[(3aR,6aS)-2-(dimethylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] methanesulfonate
PubChem CID59151526
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Name[(3aR,6aS)-2-(dimethylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] methanesulfonate
SMILESCN(C)C(=O)N1C[C@H]2CC(OS(C)(=O)=O)C[C@H]2C1
InChIInChI=1S/C11H20N2O4S/c1-12(2)11(14)13-6-8-4-10(5-9(8)7-13)17-18(3,15)16/h8-10H,4-7H2,1-3H3/t8-,9+,10?
InChIKeyDAMJMLBZGMPRMT-ULKQDVFKSA-N
XLogP0.35
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 50.35
H-Bond Donors ≤ 50
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 [(3aR,6aS)-2-(dimethylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] methanesulfonate?
The IUPAC name of [(3aR,6aS)-2-(dimethylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] methanesulfonate (CID 59151526) is [(3aR,6aS)-2-(dimethylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] methanesulfonate.
What is the SMILES notation for [(3aR,6aS)-2-(dimethylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] methanesulfonate?
The canonical SMILES for [(3aR,6aS)-2-(dimethylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] methanesulfonate is CN(C)C(=O)N1C[C@H]2CC(OS(C)(=O)=O)C[C@H]2C1.
What is the InChIKey of [(3aR,6aS)-2-(dimethylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] methanesulfonate?
The InChIKey is DAMJMLBZGMPRMT-ULKQDVFKSA-N. The full InChI is InChI=1S/C11H20N2O4S/c1-12(2)11(14)13-6-8-4-10(5-9(8)7-13)17-18(3,15)16/h8-10H,4-7H2,1-3H3/t8-,9+,10?.
What are the key properties of [(3aR,6aS)-2-(dimethylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] methanesulfonate?
[(3aR,6aS)-2-(dimethylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] methanesulfonate has a molecular weight of 276.36 g/mol, XLogP of 0.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2-(dimethylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] methanesulfonate is sourced from PubChem (CID 59151526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).