methylsulfonyl piperidine-4-carboxylate

C7H13NO4S — CID 87607716

IUPACmethylsulfonyl piperidine-4-carboxylate
SMILESCS(=O)(=O)OC(=O)C1CCNCC1
InChIInChI=1S/C7H13NO4S/c1-13(10,11)12-7(9)6-2-4-8-5-3-6/h6,8H,2-5H2,1H3
InChIKeyHHAFQHPROGOARH-UHFFFAOYSA-N
MW207.25 g/mol
LogP-0.51
Rot. Bonds2

About methylsulfonyl piperidine-4-carboxylate

methylsulfonyl piperidine-4-carboxylate (PubChem CID 87607716) has the molecular formula C7H13NO4S and a molecular weight of 207.25 g/mol. Its IUPAC name is methylsulfonyl piperidine-4-carboxylate.

Molecular Properties

Compound Namemethylsulfonyl piperidine-4-carboxylate
PubChem CID87607716
Molecular FormulaC7H13NO4S
Molecular Weight207.25 g/mol
Exact Mass207.06
IUPAC Namemethylsulfonyl piperidine-4-carboxylate
SMILESCS(=O)(=O)OC(=O)C1CCNCC1
InChIInChI=1S/C7H13NO4S/c1-13(10,11)12-7(9)6-2-4-8-5-3-6/h6,8H,2-5H2,1H3
InChIKeyHHAFQHPROGOARH-UHFFFAOYSA-N
XLogP-0.51
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methylsulfonyl piperidine-4-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methylsulfonyl piperidine-4-carboxylate?
The IUPAC name of methylsulfonyl piperidine-4-carboxylate (CID 87607716) is methylsulfonyl piperidine-4-carboxylate.
What is the SMILES notation for methylsulfonyl piperidine-4-carboxylate?
The canonical SMILES for methylsulfonyl piperidine-4-carboxylate is CS(=O)(=O)OC(=O)C1CCNCC1.
What is the InChIKey of methylsulfonyl piperidine-4-carboxylate?
The InChIKey is HHAFQHPROGOARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S/c1-13(10,11)12-7(9)6-2-4-8-5-3-6/h6,8H,2-5H2,1H3.
What are the key properties of methylsulfonyl piperidine-4-carboxylate?
methylsulfonyl piperidine-4-carboxylate has a molecular weight of 207.25 g/mol, XLogP of -0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfonyl piperidine-4-carboxylate is sourced from PubChem (CID 87607716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).