(1-propanoylpiperidin-4-yl)methyl methanesulfonate

C10H19NO4S — CID 71305930

IUPAC(1-propanoylpiperidin-4-yl)methyl methanesulfonate
SMILESCCC(=O)N1CCC(COS(C)(=O)=O)CC1
InChIInChI=1S/C10H19NO4S/c1-3-10(12)11-6-4-9(5-7-11)8-15-16(2,13)14/h9H,3-8H2,1-2H3
InChIKeyKGJFVQWLJUNOFV-UHFFFAOYSA-N
MW249.33 g/mol
LogP0.61
Rot. Bonds4

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

(1-propanoylpiperidin-4-yl)methyl methanesulfonate (PubChem CID 71305930) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is (1-propanoylpiperidin-4-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(1-propanoylpiperidin-4-yl)methyl methanesulfonate
PubChem CID71305930
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name(1-propanoylpiperidin-4-yl)methyl methanesulfonate
SMILESCCC(=O)N1CCC(COS(C)(=O)=O)CC1
InChIInChI=1S/C10H19NO4S/c1-3-10(12)11-6-4-9(5-7-11)8-15-16(2,13)14/h9H,3-8H2,1-2H3
InChIKeyKGJFVQWLJUNOFV-UHFFFAOYSA-N
XLogP0.61
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 50.61
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-propanoylpiperidin-4-yl)methyl methanesulfonate?
The IUPAC name of (1-propanoylpiperidin-4-yl)methyl methanesulfonate (CID 71305930) is (1-propanoylpiperidin-4-yl)methyl methanesulfonate.
What is the SMILES notation for (1-propanoylpiperidin-4-yl)methyl methanesulfonate?
The canonical SMILES for (1-propanoylpiperidin-4-yl)methyl methanesulfonate is CCC(=O)N1CCC(COS(C)(=O)=O)CC1.
What is the InChIKey of (1-propanoylpiperidin-4-yl)methyl methanesulfonate?
The InChIKey is KGJFVQWLJUNOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-3-10(12)11-6-4-9(5-7-11)8-15-16(2,13)14/h9H,3-8H2,1-2H3.
What are the key properties of (1-propanoylpiperidin-4-yl)methyl methanesulfonate?
(1-propanoylpiperidin-4-yl)methyl methanesulfonate has a molecular weight of 249.33 g/mol, XLogP of 0.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propanoylpiperidin-4-yl)methyl methanesulfonate is sourced from PubChem (CID 71305930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).