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

C9H17NO3S — CID 145052281

IUPAC[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] methanesulfonate
SMILESCN1C[C@H]2CC(OS(C)(=O)=O)C[C@H]2C1
InChIInChI=1S/C9H17NO3S/c1-10-5-7-3-9(4-8(7)6-10)13-14(2,11)12/h7-9H,3-6H2,1-2H3/t7-,8+,9?
InChIKeyJTPCLXAXENOQQL-JVHMLUBASA-N
MW219.31 g/mol
LogP0.30
Rot. Bonds2

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

[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] methanesulfonate (PubChem CID 145052281) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is [(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] methanesulfonate.

Molecular Properties

Compound Name[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] methanesulfonate
PubChem CID145052281
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] methanesulfonate
SMILESCN1C[C@H]2CC(OS(C)(=O)=O)C[C@H]2C1
InChIInChI=1S/C9H17NO3S/c1-10-5-7-3-9(4-8(7)6-10)13-14(2,11)12/h7-9H,3-6H2,1-2H3/t7-,8+,9?
InChIKeyJTPCLXAXENOQQL-JVHMLUBASA-N
XLogP0.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.30
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 [(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] methanesulfonate?
The IUPAC name of [(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] methanesulfonate (CID 145052281) is [(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] methanesulfonate.
What is the SMILES notation for [(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] methanesulfonate?
The canonical SMILES for [(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] methanesulfonate is CN1C[C@H]2CC(OS(C)(=O)=O)C[C@H]2C1.
What is the InChIKey of [(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] methanesulfonate?
The InChIKey is JTPCLXAXENOQQL-JVHMLUBASA-N. The full InChI is InChI=1S/C9H17NO3S/c1-10-5-7-3-9(4-8(7)6-10)13-14(2,11)12/h7-9H,3-6H2,1-2H3/t7-,8+,9?.
What are the key properties of [(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] methanesulfonate?
[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] methanesulfonate has a molecular weight of 219.31 g/mol, XLogP of 0.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] methanesulfonate is sourced from PubChem (CID 145052281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).