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

C8H13NO4S — CID 170767423

IUPAC[(2R,8R)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-2-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H]1C[C@H]2CCC(=O)N2C1
InChIInChI=1S/C8H13NO4S/c1-14(11,12)13-7-4-6-2-3-8(10)9(6)5-7/h6-7H,2-5H2,1H3/t6-,7-/m1/s1
InChIKeyXTGAPHIKCXPSEQ-RNFRBKRXSA-N
MW219.26 g/mol
LogP-0.27
Rot. Bonds2

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

[(2R,8R)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-2-yl] methanesulfonate (PubChem CID 170767423) has the molecular formula C8H13NO4S and a molecular weight of 219.26 g/mol. Its IUPAC name is [(2R,8R)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R,8R)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-2-yl] methanesulfonate
PubChem CID170767423
Molecular FormulaC8H13NO4S
Molecular Weight219.26 g/mol
Exact Mass219.06
IUPAC Name[(2R,8R)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-2-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H]1C[C@H]2CCC(=O)N2C1
InChIInChI=1S/C8H13NO4S/c1-14(11,12)13-7-4-6-2-3-8(10)9(6)5-7/h6-7H,2-5H2,1H3/t6-,7-/m1/s1
InChIKeyXTGAPHIKCXPSEQ-RNFRBKRXSA-N
XLogP-0.27
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2R,8R)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-2-yl] methanesulfonate 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 [(2R,8R)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-2-yl] methanesulfonate?
The IUPAC name of [(2R,8R)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-2-yl] methanesulfonate (CID 170767423) is [(2R,8R)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-2-yl] methanesulfonate.
What is the SMILES notation for [(2R,8R)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-2-yl] methanesulfonate?
The canonical SMILES for [(2R,8R)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-2-yl] methanesulfonate is CS(=O)(=O)O[C@@H]1C[C@H]2CCC(=O)N2C1.
What is the InChIKey of [(2R,8R)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-2-yl] methanesulfonate?
The InChIKey is XTGAPHIKCXPSEQ-RNFRBKRXSA-N. The full InChI is InChI=1S/C8H13NO4S/c1-14(11,12)13-7-4-6-2-3-8(10)9(6)5-7/h6-7H,2-5H2,1H3/t6-,7-/m1/s1.
What are the key properties of [(2R,8R)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-2-yl] methanesulfonate?
[(2R,8R)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-2-yl] methanesulfonate has a molecular weight of 219.26 g/mol, XLogP of -0.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,8R)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-2-yl] methanesulfonate is sourced from PubChem (CID 170767423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).