[(2R,3R,8R)-3-methyl-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-2-yl] methanesulfonate

C9H15NO4S — CID 177054053

IUPAC[(2R,3R,8R)-3-methyl-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-2-yl] methanesulfonate
SMILESC[C@@H]1[C@H](OS(C)(=O)=O)C[C@H]2CCC(=O)N21
InChIInChI=1S/C9H15NO4S/c1-6-8(14-15(2,12)13)5-7-3-4-9(11)10(6)7/h6-8H,3-5H2,1-2H3/t6-,7-,8-/m1/s1
InChIKeySVUKMGRYAFUFGT-BWZBUEFSSA-N
MW233.29 g/mol
LogP0.11
Rot. Bonds2

About [(2R,3R,8R)-3-methyl-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-2-yl] methanesulfonate

[(2R,3R,8R)-3-methyl-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-2-yl] methanesulfonate (PubChem CID 177054053) has the molecular formula C9H15NO4S and a molecular weight of 233.29 g/mol. Its IUPAC name is [(2R,3R,8R)-3-methyl-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R,3R,8R)-3-methyl-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-2-yl] methanesulfonate
PubChem CID177054053
Molecular FormulaC9H15NO4S
Molecular Weight233.29 g/mol
Exact Mass233.07
IUPAC Name[(2R,3R,8R)-3-methyl-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-2-yl] methanesulfonate
SMILESC[C@@H]1[C@H](OS(C)(=O)=O)C[C@H]2CCC(=O)N21
InChIInChI=1S/C9H15NO4S/c1-6-8(14-15(2,12)13)5-7-3-4-9(11)10(6)7/h6-8H,3-5H2,1-2H3/t6-,7-,8-/m1/s1
InChIKeySVUKMGRYAFUFGT-BWZBUEFSSA-N
XLogP0.11
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 50.11
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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Related Compounds

[(1R,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl] methanesulfonate
CID 10998518
[(1S,8R)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl] methanesulfonate
CID 14036623
[(2R,8R)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-2-yl] methanesulfonate
CID 170767423
[(1S,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-1-yl] methanesulfonate
CID 15705520

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,8R)-3-methyl-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-2-yl] methanesulfonate?
The IUPAC name of [(2R,3R,8R)-3-methyl-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-2-yl] methanesulfonate (CID 177054053) is [(2R,3R,8R)-3-methyl-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-2-yl] methanesulfonate.
What is the SMILES notation for [(2R,3R,8R)-3-methyl-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-2-yl] methanesulfonate?
The canonical SMILES for [(2R,3R,8R)-3-methyl-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-2-yl] methanesulfonate is C[C@@H]1[C@H](OS(C)(=O)=O)C[C@H]2CCC(=O)N21.
What is the InChIKey of [(2R,3R,8R)-3-methyl-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-2-yl] methanesulfonate?
The InChIKey is SVUKMGRYAFUFGT-BWZBUEFSSA-N. The full InChI is InChI=1S/C9H15NO4S/c1-6-8(14-15(2,12)13)5-7-3-4-9(11)10(6)7/h6-8H,3-5H2,1-2H3/t6-,7-,8-/m1/s1.
What are the key properties of [(2R,3R,8R)-3-methyl-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-2-yl] methanesulfonate?
[(2R,3R,8R)-3-methyl-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-2-yl] methanesulfonate has a molecular weight of 233.29 g/mol, XLogP of 0.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,8R)-3-methyl-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-2-yl] methanesulfonate is sourced from PubChem (CID 177054053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).