(1-ethyl-4-methylpiperidin-3-yl) methanesulfonate

C9H19NO3S — CID 90985497

IUPAC(1-ethyl-4-methylpiperidin-3-yl) methanesulfonate
SMILESCCN1CCC(C)C(OS(C)(=O)=O)C1
InChIInChI=1S/C9H19NO3S/c1-4-10-6-5-8(2)9(7-10)13-14(3,11)12/h8-9H,4-7H2,1-3H3
InChIKeyZLWGPFCWPXMTOF-UHFFFAOYSA-N
MW221.32 g/mol
LogP0.69
Rot. Bonds3

About (1-ethyl-4-methylpiperidin-3-yl) methanesulfonate

(1-ethyl-4-methylpiperidin-3-yl) methanesulfonate (PubChem CID 90985497) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is (1-ethyl-4-methylpiperidin-3-yl) methanesulfonate.

Molecular Properties

Compound Name(1-ethyl-4-methylpiperidin-3-yl) methanesulfonate
PubChem CID90985497
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Name(1-ethyl-4-methylpiperidin-3-yl) methanesulfonate
SMILESCCN1CCC(C)C(OS(C)(=O)=O)C1
InChIInChI=1S/C9H19NO3S/c1-4-10-6-5-8(2)9(7-10)13-14(3,11)12/h8-9H,4-7H2,1-3H3
InChIKeyZLWGPFCWPXMTOF-UHFFFAOYSA-N
XLogP0.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 50.69
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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Frequently Asked Questions

What is the IUPAC name of (1-ethyl-4-methylpiperidin-3-yl) methanesulfonate?
The IUPAC name of (1-ethyl-4-methylpiperidin-3-yl) methanesulfonate (CID 90985497) is (1-ethyl-4-methylpiperidin-3-yl) methanesulfonate.
What is the SMILES notation for (1-ethyl-4-methylpiperidin-3-yl) methanesulfonate?
The canonical SMILES for (1-ethyl-4-methylpiperidin-3-yl) methanesulfonate is CCN1CCC(C)C(OS(C)(=O)=O)C1.
What is the InChIKey of (1-ethyl-4-methylpiperidin-3-yl) methanesulfonate?
The InChIKey is ZLWGPFCWPXMTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S/c1-4-10-6-5-8(2)9(7-10)13-14(3,11)12/h8-9H,4-7H2,1-3H3.
What are the key properties of (1-ethyl-4-methylpiperidin-3-yl) methanesulfonate?
(1-ethyl-4-methylpiperidin-3-yl) methanesulfonate has a molecular weight of 221.32 g/mol, XLogP of 0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-4-methylpiperidin-3-yl) methanesulfonate is sourced from PubChem (CID 90985497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).