[1-(oxetan-3-yl)piperidin-4-yl] methanesulfonate

C9H17NO4S — CID 121365308

IUPAC[1-(oxetan-3-yl)piperidin-4-yl] methanesulfonate
SMILESCS(=O)(=O)OC1CCN(C2COC2)CC1
InChIInChI=1S/C9H17NO4S/c1-15(11,12)14-9-2-4-10(5-3-9)8-6-13-7-8/h8-9H,2-7H2,1H3
InChIKeyKEZVUWDMKWKMQB-UHFFFAOYSA-N
MW235.30 g/mol
LogP-0.17
Rot. Bonds3

About [1-(oxetan-3-yl)piperidin-4-yl] methanesulfonate

[1-(oxetan-3-yl)piperidin-4-yl] methanesulfonate (PubChem CID 121365308) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is [1-(oxetan-3-yl)piperidin-4-yl] methanesulfonate.

Molecular Properties

Compound Name[1-(oxetan-3-yl)piperidin-4-yl] methanesulfonate
PubChem CID121365308
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name[1-(oxetan-3-yl)piperidin-4-yl] methanesulfonate
SMILESCS(=O)(=O)OC1CCN(C2COC2)CC1
InChIInChI=1S/C9H17NO4S/c1-15(11,12)14-9-2-4-10(5-3-9)8-6-13-7-8/h8-9H,2-7H2,1H3
InChIKeyKEZVUWDMKWKMQB-UHFFFAOYSA-N
XLogP-0.17
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [1-(oxetan-3-yl)piperidin-4-yl] methanesulfonate?
The IUPAC name of [1-(oxetan-3-yl)piperidin-4-yl] methanesulfonate (CID 121365308) is [1-(oxetan-3-yl)piperidin-4-yl] methanesulfonate.
What is the SMILES notation for [1-(oxetan-3-yl)piperidin-4-yl] methanesulfonate?
The canonical SMILES for [1-(oxetan-3-yl)piperidin-4-yl] methanesulfonate is CS(=O)(=O)OC1CCN(C2COC2)CC1.
What is the InChIKey of [1-(oxetan-3-yl)piperidin-4-yl] methanesulfonate?
The InChIKey is KEZVUWDMKWKMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-15(11,12)14-9-2-4-10(5-3-9)8-6-13-7-8/h8-9H,2-7H2,1H3.
What are the key properties of [1-(oxetan-3-yl)piperidin-4-yl] methanesulfonate?
[1-(oxetan-3-yl)piperidin-4-yl] methanesulfonate has a molecular weight of 235.30 g/mol, XLogP of -0.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(oxetan-3-yl)piperidin-4-yl] methanesulfonate is sourced from PubChem (CID 121365308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).