2-(1-propan-2-ylpiperidin-4-yl)ethyl methanesulfonate

C11H23NO3S — CID 71500529

IUPAC2-(1-propan-2-ylpiperidin-4-yl)ethyl methanesulfonate
SMILESCC(C)N1CCC(CCOS(C)(=O)=O)CC1
InChIInChI=1S/C11H23NO3S/c1-10(2)12-7-4-11(5-8-12)6-9-15-16(3,13)14/h10-11H,4-9H2,1-3H3
InChIKeyVOWXVCCTKPRTAJ-UHFFFAOYSA-N
MW249.38 g/mol
LogP1.47
Rot. Bonds5

About 2-(1-propan-2-ylpiperidin-4-yl)ethyl methanesulfonate

2-(1-propan-2-ylpiperidin-4-yl)ethyl methanesulfonate (PubChem CID 71500529) has the molecular formula C11H23NO3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 2-(1-propan-2-ylpiperidin-4-yl)ethyl methanesulfonate.

Molecular Properties

Compound Name2-(1-propan-2-ylpiperidin-4-yl)ethyl methanesulfonate
PubChem CID71500529
Molecular FormulaC11H23NO3S
Molecular Weight249.38 g/mol
Exact Mass249.14
IUPAC Name2-(1-propan-2-ylpiperidin-4-yl)ethyl methanesulfonate
SMILESCC(C)N1CCC(CCOS(C)(=O)=O)CC1
InChIInChI=1S/C11H23NO3S/c1-10(2)12-7-4-11(5-8-12)6-9-15-16(3,13)14/h10-11H,4-9H2,1-3H3
InChIKeyVOWXVCCTKPRTAJ-UHFFFAOYSA-N
XLogP1.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 51.47
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 2-(1-propan-2-ylpiperidin-4-yl)ethyl methanesulfonate?
The IUPAC name of 2-(1-propan-2-ylpiperidin-4-yl)ethyl methanesulfonate (CID 71500529) is 2-(1-propan-2-ylpiperidin-4-yl)ethyl methanesulfonate.
What is the SMILES notation for 2-(1-propan-2-ylpiperidin-4-yl)ethyl methanesulfonate?
The canonical SMILES for 2-(1-propan-2-ylpiperidin-4-yl)ethyl methanesulfonate is CC(C)N1CCC(CCOS(C)(=O)=O)CC1.
What is the InChIKey of 2-(1-propan-2-ylpiperidin-4-yl)ethyl methanesulfonate?
The InChIKey is VOWXVCCTKPRTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3S/c1-10(2)12-7-4-11(5-8-12)6-9-15-16(3,13)14/h10-11H,4-9H2,1-3H3.
What are the key properties of 2-(1-propan-2-ylpiperidin-4-yl)ethyl methanesulfonate?
2-(1-propan-2-ylpiperidin-4-yl)ethyl methanesulfonate has a molecular weight of 249.38 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-propan-2-ylpiperidin-4-yl)ethyl methanesulfonate is sourced from PubChem (CID 71500529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).