1-(1-tert-butylpiperidin-4-yl)ethyl methanesulfonate

C12H25NO3S — CID 175809490

IUPAC1-(1-tert-butylpiperidin-4-yl)ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)C1CCN(C(C)(C)C)CC1
InChIInChI=1S/C12H25NO3S/c1-10(16-17(5,14)15)11-6-8-13(9-7-11)12(2,3)4/h10-11H,6-9H2,1-5H3
InChIKeyQNTBCALNUFAPGU-UHFFFAOYSA-N
MW263.40 g/mol
LogP1.86
Rot. Bonds3

About 1-(1-tert-butylpiperidin-4-yl)ethyl methanesulfonate

1-(1-tert-butylpiperidin-4-yl)ethyl methanesulfonate (PubChem CID 175809490) has the molecular formula C12H25NO3S and a molecular weight of 263.40 g/mol. Its IUPAC name is 1-(1-tert-butylpiperidin-4-yl)ethyl methanesulfonate.

Molecular Properties

Compound Name1-(1-tert-butylpiperidin-4-yl)ethyl methanesulfonate
PubChem CID175809490
Molecular FormulaC12H25NO3S
Molecular Weight263.40 g/mol
Exact Mass263.16
IUPAC Name1-(1-tert-butylpiperidin-4-yl)ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)C1CCN(C(C)(C)C)CC1
InChIInChI=1S/C12H25NO3S/c1-10(16-17(5,14)15)11-6-8-13(9-7-11)12(2,3)4/h10-11H,6-9H2,1-5H3
InChIKeyQNTBCALNUFAPGU-UHFFFAOYSA-N
XLogP1.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 51.86
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-(1-tert-butylpiperidin-4-yl)ethyl methanesulfonate?
The IUPAC name of 1-(1-tert-butylpiperidin-4-yl)ethyl methanesulfonate (CID 175809490) is 1-(1-tert-butylpiperidin-4-yl)ethyl methanesulfonate.
What is the SMILES notation for 1-(1-tert-butylpiperidin-4-yl)ethyl methanesulfonate?
The canonical SMILES for 1-(1-tert-butylpiperidin-4-yl)ethyl methanesulfonate is CC(OS(C)(=O)=O)C1CCN(C(C)(C)C)CC1.
What is the InChIKey of 1-(1-tert-butylpiperidin-4-yl)ethyl methanesulfonate?
The InChIKey is QNTBCALNUFAPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3S/c1-10(16-17(5,14)15)11-6-8-13(9-7-11)12(2,3)4/h10-11H,6-9H2,1-5H3.
What are the key properties of 1-(1-tert-butylpiperidin-4-yl)ethyl methanesulfonate?
1-(1-tert-butylpiperidin-4-yl)ethyl methanesulfonate has a molecular weight of 263.40 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butylpiperidin-4-yl)ethyl methanesulfonate is sourced from PubChem (CID 175809490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).