piperidin-4-ylmethylsulfonyl 2-methylpropanoate

C10H19NO4S — CID 175450832

IUPACpiperidin-4-ylmethylsulfonyl 2-methylpropanoate
SMILESCC(C)C(=O)OS(=O)(=O)CC1CCNCC1
InChIInChI=1S/C10H19NO4S/c1-8(2)10(12)15-16(13,14)7-9-3-5-11-6-4-9/h8-9,11H,3-7H2,1-2H3
InChIKeyJEILTAAGGYWMBU-UHFFFAOYSA-N
MW249.33 g/mol
LogP0.51
Rot. Bonds4

About piperidin-4-ylmethylsulfonyl 2-methylpropanoate

piperidin-4-ylmethylsulfonyl 2-methylpropanoate (PubChem CID 175450832) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is piperidin-4-ylmethylsulfonyl 2-methylpropanoate.

Molecular Properties

Compound Namepiperidin-4-ylmethylsulfonyl 2-methylpropanoate
PubChem CID175450832
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Namepiperidin-4-ylmethylsulfonyl 2-methylpropanoate
SMILESCC(C)C(=O)OS(=O)(=O)CC1CCNCC1
InChIInChI=1S/C10H19NO4S/c1-8(2)10(12)15-16(13,14)7-9-3-5-11-6-4-9/h8-9,11H,3-7H2,1-2H3
InChIKeyJEILTAAGGYWMBU-UHFFFAOYSA-N
XLogP0.51
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze piperidin-4-ylmethylsulfonyl 2-methylpropanoate 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

ethane;3-methyl-1-piperidin-4-ylbutan-2-one
CID 172604297
ethyl N-(piperidin-4-ylmethyl)-N-propan-2-ylcarbamate
CID 79721032
4-[(sulfamoylamino)methyl]piperidine
CID 24703134
2-methylpropyl piperidin-4-ylmethyl carbonate
CID 79338526
1-phenyl-2-(piperidin-4-ylmethylsulfonyl)propan-1-one
CID 82182034
4-(2-methylprop-2-enylsulfonylmethyl)piperidine
CID 82182033
N-methyl-2-piperidin-4-yl-N-propan-2-ylacetamide
CID 24690049
4-(methylsulfonylmethyl)azepane
CID 170910432
2-(2-piperidin-4-ylethylsulfonylamino)propanamide
CID 60893069
ethyl 3-[piperidin-4-ylmethyl(propan-2-yl)amino]butanoate
CID 79715051
N-methyl-N-(3-methylbutyl)-1-piperidin-4-ylmethanesulfonamide
CID 54972194
N-but-3-yn-2-yl-1-piperidin-4-ylmethanesulfonamide
CID 114418202

Frequently Asked Questions

What is the IUPAC name of piperidin-4-ylmethylsulfonyl 2-methylpropanoate?
The IUPAC name of piperidin-4-ylmethylsulfonyl 2-methylpropanoate (CID 175450832) is piperidin-4-ylmethylsulfonyl 2-methylpropanoate.
What is the SMILES notation for piperidin-4-ylmethylsulfonyl 2-methylpropanoate?
The canonical SMILES for piperidin-4-ylmethylsulfonyl 2-methylpropanoate is CC(C)C(=O)OS(=O)(=O)CC1CCNCC1.
What is the InChIKey of piperidin-4-ylmethylsulfonyl 2-methylpropanoate?
The InChIKey is JEILTAAGGYWMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-8(2)10(12)15-16(13,14)7-9-3-5-11-6-4-9/h8-9,11H,3-7H2,1-2H3.
What are the key properties of piperidin-4-ylmethylsulfonyl 2-methylpropanoate?
piperidin-4-ylmethylsulfonyl 2-methylpropanoate has a molecular weight of 249.33 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-4-ylmethylsulfonyl 2-methylpropanoate is sourced from PubChem (CID 175450832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).