(1-acetylpiperidin-4-yl)methyl methanesulfonate

C9H17NO4S — CID 86641159

IUPAC(1-acetylpiperidin-4-yl)methyl methanesulfonate
SMILESCC(=O)N1CCC(COS(C)(=O)=O)CC1
InChIInChI=1S/C9H17NO4S/c1-8(11)10-5-3-9(4-6-10)7-14-15(2,12)13/h9H,3-7H2,1-2H3
InChIKeyXWXQFVGXNCJZNQ-UHFFFAOYSA-N
MW235.30 g/mol
LogP0.22
Rot. Bonds3

About (1-acetylpiperidin-4-yl)methyl methanesulfonate

(1-acetylpiperidin-4-yl)methyl methanesulfonate (PubChem CID 86641159) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is (1-acetylpiperidin-4-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(1-acetylpiperidin-4-yl)methyl methanesulfonate
PubChem CID86641159
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name(1-acetylpiperidin-4-yl)methyl methanesulfonate
SMILESCC(=O)N1CCC(COS(C)(=O)=O)CC1
InChIInChI=1S/C9H17NO4S/c1-8(11)10-5-3-9(4-6-10)7-14-15(2,12)13/h9H,3-7H2,1-2H3
InChIKeyXWXQFVGXNCJZNQ-UHFFFAOYSA-N
XLogP0.22
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 50.22
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-acetylpiperidin-4-yl)methyl methanesulfonate?
The IUPAC name of (1-acetylpiperidin-4-yl)methyl methanesulfonate (CID 86641159) is (1-acetylpiperidin-4-yl)methyl methanesulfonate.
What is the SMILES notation for (1-acetylpiperidin-4-yl)methyl methanesulfonate?
The canonical SMILES for (1-acetylpiperidin-4-yl)methyl methanesulfonate is CC(=O)N1CCC(COS(C)(=O)=O)CC1.
What is the InChIKey of (1-acetylpiperidin-4-yl)methyl methanesulfonate?
The InChIKey is XWXQFVGXNCJZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-8(11)10-5-3-9(4-6-10)7-14-15(2,12)13/h9H,3-7H2,1-2H3.
What are the key properties of (1-acetylpiperidin-4-yl)methyl methanesulfonate?
(1-acetylpiperidin-4-yl)methyl methanesulfonate has a molecular weight of 235.30 g/mol, XLogP of 0.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetylpiperidin-4-yl)methyl methanesulfonate is sourced from PubChem (CID 86641159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).