2-(1-tert-butylpiperidin-4-yl)ethyl methanesulfonate

C12H25NO3S — CID 87536902

IUPAC2-(1-tert-butylpiperidin-4-yl)ethyl methanesulfonate
SMILESCC(C)(C)N1CCC(CCOS(C)(=O)=O)CC1
InChIInChI=1S/C12H25NO3S/c1-12(2,3)13-8-5-11(6-9-13)7-10-16-17(4,14)15/h11H,5-10H2,1-4H3
InChIKeyGMEGOPLEGMBVPA-UHFFFAOYSA-N
MW263.40 g/mol
LogP1.86
Rot. Bonds4

About 2-(1-tert-butylpiperidin-4-yl)ethyl methanesulfonate

2-(1-tert-butylpiperidin-4-yl)ethyl methanesulfonate (PubChem CID 87536902) has the molecular formula C12H25NO3S and a molecular weight of 263.40 g/mol. Its IUPAC name is 2-(1-tert-butylpiperidin-4-yl)ethyl methanesulfonate.

Molecular Properties

Compound Name2-(1-tert-butylpiperidin-4-yl)ethyl methanesulfonate
PubChem CID87536902
Molecular FormulaC12H25NO3S
Molecular Weight263.40 g/mol
Exact Mass263.16
IUPAC Name2-(1-tert-butylpiperidin-4-yl)ethyl methanesulfonate
SMILESCC(C)(C)N1CCC(CCOS(C)(=O)=O)CC1
InChIInChI=1S/C12H25NO3S/c1-12(2,3)13-8-5-11(6-9-13)7-10-16-17(4,14)15/h11H,5-10H2,1-4H3
InChIKeyGMEGOPLEGMBVPA-UHFFFAOYSA-N
XLogP1.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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'}

Analyze 2-(1-tert-butylpiperidin-4-yl)ethyl 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

2-(1-Methylpiperidin-4-yl)ethyl trifluoromethanesulfonate
CID 58234391
(1-Tert-butyl-4-fluoropiperidin-4-yl)methyl methanesulfonate
CID 87317220
[(3S,4R)-1-tert-butyl-3-fluoropiperidin-4-yl]methyl methanesulfonate
CID 90155906
[(3S,4S)-1-tert-butyl-3-fluoropiperidin-4-yl]methyl methanesulfonate
CID 90156003
2-[1-(2,2,2-Trifluoroethyl)piperidin-4-yl]ethyl methanesulfonate
CID 71500531
3-(Methoxymethyl)-1-methylsulfonylpiperidine
CID 52992872
(1-Pentylpiperidin-3-yl)methyl methanesulfonate
CID 53867908
3-(1-Propan-2-ylpiperidin-4-yl)propyl methanesulfonate
CID 57454562
1-Methyl-4-piperidinemethanol 4-methanesulfonate
CID 57810156
(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

Frequently Asked Questions

What is the IUPAC name of 2-(1-tert-butylpiperidin-4-yl)ethyl methanesulfonate?
The IUPAC name of 2-(1-tert-butylpiperidin-4-yl)ethyl methanesulfonate (CID 87536902) is 2-(1-tert-butylpiperidin-4-yl)ethyl methanesulfonate.
What is the SMILES notation for 2-(1-tert-butylpiperidin-4-yl)ethyl methanesulfonate?
The canonical SMILES for 2-(1-tert-butylpiperidin-4-yl)ethyl methanesulfonate is CC(C)(C)N1CCC(CCOS(C)(=O)=O)CC1.
What is the InChIKey of 2-(1-tert-butylpiperidin-4-yl)ethyl methanesulfonate?
The InChIKey is GMEGOPLEGMBVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3S/c1-12(2,3)13-8-5-11(6-9-13)7-10-16-17(4,14)15/h11H,5-10H2,1-4H3.
What are the key properties of 2-(1-tert-butylpiperidin-4-yl)ethyl methanesulfonate?
2-(1-tert-butylpiperidin-4-yl)ethyl methanesulfonate has a molecular weight of 263.40 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-tert-butylpiperidin-4-yl)ethyl methanesulfonate is sourced from PubChem (CID 87536902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).