1-(2-piperidin-1-ylphenyl)ethyl methanesulfonate

C14H21NO3S — CID 163241667

IUPAC1-(2-piperidin-1-ylphenyl)ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)c1ccccc1N1CCCCC1
InChIInChI=1S/C14H21NO3S/c1-12(18-19(2,16)17)13-8-4-5-9-14(13)15-10-6-3-7-11-15/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3
InChIKeyAYENDNVMGPJFMM-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.71
Rot. Bonds4

About 1-(2-piperidin-1-ylphenyl)ethyl methanesulfonate

1-(2-piperidin-1-ylphenyl)ethyl methanesulfonate (PubChem CID 163241667) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 1-(2-piperidin-1-ylphenyl)ethyl methanesulfonate.

Molecular Properties

Compound Name1-(2-piperidin-1-ylphenyl)ethyl methanesulfonate
PubChem CID163241667
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name1-(2-piperidin-1-ylphenyl)ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)c1ccccc1N1CCCCC1
InChIInChI=1S/C14H21NO3S/c1-12(18-19(2,16)17)13-8-4-5-9-14(13)15-10-6-3-7-11-15/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3
InChIKeyAYENDNVMGPJFMM-UHFFFAOYSA-N
XLogP2.71
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.71
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-(2-piperidin-1-ylphenyl)ethyl methanesulfonate?
The IUPAC name of 1-(2-piperidin-1-ylphenyl)ethyl methanesulfonate (CID 163241667) is 1-(2-piperidin-1-ylphenyl)ethyl methanesulfonate.
What is the SMILES notation for 1-(2-piperidin-1-ylphenyl)ethyl methanesulfonate?
The canonical SMILES for 1-(2-piperidin-1-ylphenyl)ethyl methanesulfonate is CC(OS(C)(=O)=O)c1ccccc1N1CCCCC1.
What is the InChIKey of 1-(2-piperidin-1-ylphenyl)ethyl methanesulfonate?
The InChIKey is AYENDNVMGPJFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-12(18-19(2,16)17)13-8-4-5-9-14(13)15-10-6-3-7-11-15/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3.
What are the key properties of 1-(2-piperidin-1-ylphenyl)ethyl methanesulfonate?
1-(2-piperidin-1-ylphenyl)ethyl methanesulfonate has a molecular weight of 283.39 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-piperidin-1-ylphenyl)ethyl methanesulfonate is sourced from PubChem (CID 163241667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).