(1-prop-2-enylpiperidin-3-yl)methyl methanesulfonate

C10H19NO3S — CID 14781226

IUPAC(1-prop-2-enylpiperidin-3-yl)methyl methanesulfonate
SMILESC=CCN1CCCC(COS(C)(=O)=O)C1
InChIInChI=1S/C10H19NO3S/c1-3-6-11-7-4-5-10(8-11)9-14-15(2,12)13/h3,10H,1,4-9H2,2H3
InChIKeyMACLXQFIJXTHGN-UHFFFAOYSA-N
MW233.33 g/mol
LogP0.86
Rot. Bonds5

About (1-prop-2-enylpiperidin-3-yl)methyl methanesulfonate

(1-prop-2-enylpiperidin-3-yl)methyl methanesulfonate (PubChem CID 14781226) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is (1-prop-2-enylpiperidin-3-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(1-prop-2-enylpiperidin-3-yl)methyl methanesulfonate
PubChem CID14781226
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC Name(1-prop-2-enylpiperidin-3-yl)methyl methanesulfonate
SMILESC=CCN1CCCC(COS(C)(=O)=O)C1
InChIInChI=1S/C10H19NO3S/c1-3-6-11-7-4-5-10(8-11)9-14-15(2,12)13/h3,10H,1,4-9H2,2H3
InChIKeyMACLXQFIJXTHGN-UHFFFAOYSA-N
XLogP0.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(3R)-1-prop-2-enylpiperidin-3-yl]methyl methanesulfonate
CID 14781227
(1-Pentylpiperidin-3-yl)methyl methanesulfonate
CID 53867908
(1-Methylpiperidin-3-yl)methyl methanesulfonate
CID 60006764
[(3R)-1-ethylpiperidin-3-yl]methyl methanesulfonate
CID 73011262
[(3S)-1-ethylpiperidin-3-yl]methyl methanesulfonate
CID 73011263
(1-Pentylpiperidin-3-yl)methyl methanesulfonate;hydrochloride
CID 88476093
(1-Ethylpiperidin-3-yl)methyl methanesulfonate
CID 91988947
[(3S)-1-methylpiperidin-3-yl]methyl methanesulfonate
CID 146854403
[(3S)-1-(2-methylpropyl)piperidin-3-yl]methyl methanesulfonate
CID 174916888
[(3R)-1-(2-methylpropyl)piperidin-3-yl]methyl methanesulfonate
CID 174916897

Frequently Asked Questions

What is the IUPAC name of (1-prop-2-enylpiperidin-3-yl)methyl methanesulfonate?
The IUPAC name of (1-prop-2-enylpiperidin-3-yl)methyl methanesulfonate (CID 14781226) is (1-prop-2-enylpiperidin-3-yl)methyl methanesulfonate.
What is the SMILES notation for (1-prop-2-enylpiperidin-3-yl)methyl methanesulfonate?
The canonical SMILES for (1-prop-2-enylpiperidin-3-yl)methyl methanesulfonate is C=CCN1CCCC(COS(C)(=O)=O)C1.
What is the InChIKey of (1-prop-2-enylpiperidin-3-yl)methyl methanesulfonate?
The InChIKey is MACLXQFIJXTHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3S/c1-3-6-11-7-4-5-10(8-11)9-14-15(2,12)13/h3,10H,1,4-9H2,2H3.
What are the key properties of (1-prop-2-enylpiperidin-3-yl)methyl methanesulfonate?
(1-prop-2-enylpiperidin-3-yl)methyl methanesulfonate has a molecular weight of 233.33 g/mol, XLogP of 0.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-prop-2-enylpiperidin-3-yl)methyl methanesulfonate is sourced from PubChem (CID 14781226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).