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

C10H21NO3S — CID 23532646

IUPAC(1-tert-butylpiperidin-4-yl) methanesulfonate
SMILESCC(C)(C)N1CCC(OS(C)(=O)=O)CC1
InChIInChI=1S/C10H21NO3S/c1-10(2,3)11-7-5-9(6-8-11)14-15(4,12)13/h9H,5-8H2,1-4H3
InChIKeyQVZDXUXUQKYALD-UHFFFAOYSA-N
MW235.35 g/mol
LogP1.23
Rot. Bonds2

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

(1-tert-butylpiperidin-4-yl) methanesulfonate (PubChem CID 23532646) has the molecular formula C10H21NO3S and a molecular weight of 235.35 g/mol. Its IUPAC name is (1-tert-butylpiperidin-4-yl) methanesulfonate.

Molecular Properties

Compound Name(1-tert-butylpiperidin-4-yl) methanesulfonate
PubChem CID23532646
Molecular FormulaC10H21NO3S
Molecular Weight235.35 g/mol
Exact Mass235.12
IUPAC Name(1-tert-butylpiperidin-4-yl) methanesulfonate
SMILESCC(C)(C)N1CCC(OS(C)(=O)=O)CC1
InChIInChI=1S/C10H21NO3S/c1-10(2,3)11-7-5-9(6-8-11)14-15(4,12)13/h9H,5-8H2,1-4H3
InChIKeyQVZDXUXUQKYALD-UHFFFAOYSA-N
XLogP1.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1-tert-butylpiperidin-4-yl) methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methanesulfonic Acid 3-piperidin-1-yl-propyl ester
CID 54537902
[(3R,4S)-1-tert-butyl-3-fluoropiperidin-4-yl] methanesulfonate
CID 87325525
[(3S,4R)-1-tert-butyl-3-fluoropiperidin-4-yl] methanesulfonate
CID 87671176
3-(4-Fluoropiperidin-1-yl)propyl methanesulfonate
CID 90288942
(1-Tert-butyl-3,3-difluoropiperidin-4-yl) trifluoromethanesulfonate
CID 146447668
1-Methylpiperidin-4-yl methanesulfonate
CID 4190681
Propan-2-yl 2-piperidin-1-ylethanesulfonate
CID 12260011
1,2,2,6,6-Pentamethylpiperidin-4-yl methanesulfonate
CID 20269366
4-[(2-Methylpropan-2-yl)oxy]-1-methylsulfonylpiperidine
CID 21061563
1-Methylsulfonyl-4-propan-2-yloxypiperidine
CID 57562792
3-[(3S)-3-methylpiperidin-1-yl]propyl methanesulfonate
CID 57672012
1-Cyclobutylpiperidin-4-yl methanesulfonate
CID 58155464

Frequently Asked Questions

What is the IUPAC name of (1-tert-butylpiperidin-4-yl) methanesulfonate?
The IUPAC name of (1-tert-butylpiperidin-4-yl) methanesulfonate (CID 23532646) is (1-tert-butylpiperidin-4-yl) methanesulfonate.
What is the SMILES notation for (1-tert-butylpiperidin-4-yl) methanesulfonate?
The canonical SMILES for (1-tert-butylpiperidin-4-yl) methanesulfonate is CC(C)(C)N1CCC(OS(C)(=O)=O)CC1.
What is the InChIKey of (1-tert-butylpiperidin-4-yl) methanesulfonate?
The InChIKey is QVZDXUXUQKYALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO3S/c1-10(2,3)11-7-5-9(6-8-11)14-15(4,12)13/h9H,5-8H2,1-4H3.
What are the key properties of (1-tert-butylpiperidin-4-yl) methanesulfonate?
(1-tert-butylpiperidin-4-yl) methanesulfonate has a molecular weight of 235.35 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butylpiperidin-4-yl) methanesulfonate is sourced from PubChem (CID 23532646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).