4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylic acid

C9H17NO5S — CID 87110745

IUPAC4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylic acid
SMILESCS(=O)(=O)OCCC1CCN(C(=O)O)CC1
InChIInChI=1S/C9H17NO5S/c1-16(13,14)15-7-4-8-2-5-10(6-3-8)9(11)12/h8H,2-7H2,1H3,(H,11,12)
InChIKeyKGQYJYDIASBSFS-UHFFFAOYSA-N
MW251.30 g/mol
LogP0.74
Rot. Bonds4

About 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylic acid

4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylic acid (PubChem CID 87110745) has the molecular formula C9H17NO5S and a molecular weight of 251.30 g/mol. Its IUPAC name is 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylic acid
PubChem CID87110745
Molecular FormulaC9H17NO5S
Molecular Weight251.30 g/mol
Exact Mass251.08
IUPAC Name4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylic acid
SMILESCS(=O)(=O)OCCC1CCN(C(=O)O)CC1
InChIInChI=1S/C9H17NO5S/c1-16(13,14)15-7-4-8-2-5-10(6-3-8)9(11)12/h8H,2-7H2,1H3,(H,11,12)
InChIKeyKGQYJYDIASBSFS-UHFFFAOYSA-N
XLogP0.74
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 50.74
H-Bond Donors ≤ 51
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 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylic acid (CID 87110745) is 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylic acid is CS(=O)(=O)OCCC1CCN(C(=O)O)CC1.
What is the InChIKey of 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylic acid?
The InChIKey is KGQYJYDIASBSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO5S/c1-16(13,14)15-7-4-8-2-5-10(6-3-8)9(11)12/h8H,2-7H2,1H3,(H,11,12).
What are the key properties of 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylic acid?
4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylic acid has a molecular weight of 251.30 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 87110745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).