5-(1,1-dioxothian-3-yl)piperidine-2-carboxylic acid

C11H19NO4S — CID 165455343

IUPAC5-(1,1-dioxothian-3-yl)piperidine-2-carboxylic acid
SMILESO=C(O)C1CCC(C2CCCS(=O)(=O)C2)CN1
InChIInChI=1S/C11H19NO4S/c13-11(14)10-4-3-8(6-12-10)9-2-1-5-17(15,16)7-9/h8-10,12H,1-7H2,(H,13,14)
InChIKeyDNYYCKVZBHPIJU-UHFFFAOYSA-N
MW261.34 g/mol
LogP0.26
Rot. Bonds2

About 5-(1,1-dioxothian-3-yl)piperidine-2-carboxylic acid

5-(1,1-dioxothian-3-yl)piperidine-2-carboxylic acid (PubChem CID 165455343) has the molecular formula C11H19NO4S and a molecular weight of 261.34 g/mol. Its IUPAC name is 5-(1,1-dioxothian-3-yl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name5-(1,1-dioxothian-3-yl)piperidine-2-carboxylic acid
PubChem CID165455343
Molecular FormulaC11H19NO4S
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Name5-(1,1-dioxothian-3-yl)piperidine-2-carboxylic acid
SMILESO=C(O)C1CCC(C2CCCS(=O)(=O)C2)CN1
InChIInChI=1S/C11H19NO4S/c13-11(14)10-4-3-8(6-12-10)9-2-1-5-17(15,16)7-9/h8-10,12H,1-7H2,(H,13,14)
InChIKeyDNYYCKVZBHPIJU-UHFFFAOYSA-N
XLogP0.26
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-(1,1-dioxothian-3-yl)piperidine-2-carboxylic acid 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 5-(1,1-dioxothian-3-yl)piperidine-2-carboxylic acid?
The IUPAC name of 5-(1,1-dioxothian-3-yl)piperidine-2-carboxylic acid (CID 165455343) is 5-(1,1-dioxothian-3-yl)piperidine-2-carboxylic acid.
What is the SMILES notation for 5-(1,1-dioxothian-3-yl)piperidine-2-carboxylic acid?
The canonical SMILES for 5-(1,1-dioxothian-3-yl)piperidine-2-carboxylic acid is O=C(O)C1CCC(C2CCCS(=O)(=O)C2)CN1.
What is the InChIKey of 5-(1,1-dioxothian-3-yl)piperidine-2-carboxylic acid?
The InChIKey is DNYYCKVZBHPIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4S/c13-11(14)10-4-3-8(6-12-10)9-2-1-5-17(15,16)7-9/h8-10,12H,1-7H2,(H,13,14).
What are the key properties of 5-(1,1-dioxothian-3-yl)piperidine-2-carboxylic acid?
5-(1,1-dioxothian-3-yl)piperidine-2-carboxylic acid has a molecular weight of 261.34 g/mol, XLogP of 0.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dioxothian-3-yl)piperidine-2-carboxylic acid is sourced from PubChem (CID 165455343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).