prop-1-en-2-yl (3aS,6aR)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

C12H19NO5S — CID 88909385

IUPACprop-1-en-2-yl (3aS,6aR)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESC=C(C)OC(=O)N1C[C@H]2CC(OS(C)(=O)=O)C[C@H]2C1
InChIInChI=1S/C12H19NO5S/c1-8(2)17-12(14)13-6-9-4-11(5-10(9)7-13)18-19(3,15)16/h9-11H,1,4-7H2,2-3H3/t9-,10+,11?
InChIKeyYDXFZYQSLKRYLI-ZACCUICWSA-N
MW289.35 g/mol
LogP1.34
Rot. Bonds3

About prop-1-en-2-yl (3aS,6aR)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

prop-1-en-2-yl (3aS,6aR)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (PubChem CID 88909385) has the molecular formula C12H19NO5S and a molecular weight of 289.35 g/mol. Its IUPAC name is prop-1-en-2-yl (3aS,6aR)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameprop-1-en-2-yl (3aS,6aR)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
PubChem CID88909385
Molecular FormulaC12H19NO5S
Molecular Weight289.35 g/mol
Exact Mass289.10
IUPAC Nameprop-1-en-2-yl (3aS,6aR)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESC=C(C)OC(=O)N1C[C@H]2CC(OS(C)(=O)=O)C[C@H]2C1
InChIInChI=1S/C12H19NO5S/c1-8(2)17-12(14)13-6-9-4-11(5-10(9)7-13)18-19(3,15)16/h9-11H,1,4-7H2,2-3H3/t9-,10+,11?
InChIKeyYDXFZYQSLKRYLI-ZACCUICWSA-N
XLogP1.34
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl (3aS,6aR)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of prop-1-en-2-yl (3aS,6aR)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (CID 88909385) is prop-1-en-2-yl (3aS,6aR)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for prop-1-en-2-yl (3aS,6aR)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for prop-1-en-2-yl (3aS,6aR)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is C=C(C)OC(=O)N1C[C@H]2CC(OS(C)(=O)=O)C[C@H]2C1.
What is the InChIKey of prop-1-en-2-yl (3aS,6aR)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is YDXFZYQSLKRYLI-ZACCUICWSA-N. The full InChI is InChI=1S/C12H19NO5S/c1-8(2)17-12(14)13-6-9-4-11(5-10(9)7-13)18-19(3,15)16/h9-11H,1,4-7H2,2-3H3/t9-,10+,11?.
What are the key properties of prop-1-en-2-yl (3aS,6aR)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
prop-1-en-2-yl (3aS,6aR)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 289.35 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl (3aS,6aR)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 88909385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).