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

C8H13NO4S — CID 14036623

IUPAC[(1S,8R)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@H]1CC(=O)N2CCC[C@H]12
InChIInChI=1S/C8H13NO4S/c1-14(11,12)13-7-5-8(10)9-4-2-3-6(7)9/h6-7H,2-5H2,1H3/t6-,7+/m1/s1
InChIKeyPILBWEQVAPUOLY-RQJHMYQMSA-N
MW219.26 g/mol
LogP-0.27
Rot. Bonds2

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

[(1S,8R)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl] methanesulfonate (PubChem CID 14036623) has the molecular formula C8H13NO4S and a molecular weight of 219.26 g/mol. Its IUPAC name is [(1S,8R)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl] methanesulfonate.

Molecular Properties

Compound Name[(1S,8R)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl] methanesulfonate
PubChem CID14036623
Molecular FormulaC8H13NO4S
Molecular Weight219.26 g/mol
Exact Mass219.06
IUPAC Name[(1S,8R)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@H]1CC(=O)N2CCC[C@H]12
InChIInChI=1S/C8H13NO4S/c1-14(11,12)13-7-5-8(10)9-4-2-3-6(7)9/h6-7H,2-5H2,1H3/t6-,7+/m1/s1
InChIKeyPILBWEQVAPUOLY-RQJHMYQMSA-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'}

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Related Compounds

[(1R,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl] methanesulfonate
CID 10998518
3H-Pyrrolizin-3-one,hexahydro-1-methoxy-,(1S-trans)-(9CI)
CID 10986479
(1R,7AS)-1-methoxytetrahydro-1H-pyrrolizin-3(2H)-one
CID 11137384
1-Methoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 20621358
[(2R,8R)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-2-yl] methanesulfonate
CID 170767423
[(2R,3R,8R)-3-methyl-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-2-yl] methanesulfonate
CID 177054053
[(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 [(1S,8R)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl] methanesulfonate?
The IUPAC name of [(1S,8R)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl] methanesulfonate (CID 14036623) is [(1S,8R)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl] methanesulfonate.
What is the SMILES notation for [(1S,8R)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl] methanesulfonate?
The canonical SMILES for [(1S,8R)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl] methanesulfonate is CS(=O)(=O)O[C@H]1CC(=O)N2CCC[C@H]12.
What is the InChIKey of [(1S,8R)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl] methanesulfonate?
The InChIKey is PILBWEQVAPUOLY-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H13NO4S/c1-14(11,12)13-7-5-8(10)9-4-2-3-6(7)9/h6-7H,2-5H2,1H3/t6-,7+/m1/s1.
What are the key properties of [(1S,8R)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl] methanesulfonate?
[(1S,8R)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-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 [(1S,8R)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl] methanesulfonate is sourced from PubChem (CID 14036623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).