4-ethyl-1-(4-hydroxy-1,1-dioxothiolan-3-yl)piperidine-4-carboxylic acid

C12H21NO5S — CID 63126197

IUPAC4-ethyl-1-(4-hydroxy-1,1-dioxothiolan-3-yl)piperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C2CS(=O)(=O)CC2O)CC1
InChIInChI=1S/C12H21NO5S/c1-2-12(11(15)16)3-5-13(6-4-12)9-7-19(17,18)8-10(9)14/h9-10,14H,2-8H2,1H3,(H,15,16)
InChIKeyVMPZQDCQPNPACW-UHFFFAOYSA-N
MW291.37 g/mol
LogP-0.28
Rot. Bonds3

About 4-ethyl-1-(4-hydroxy-1,1-dioxothiolan-3-yl)piperidine-4-carboxylic acid

4-ethyl-1-(4-hydroxy-1,1-dioxothiolan-3-yl)piperidine-4-carboxylic acid (PubChem CID 63126197) has the molecular formula C12H21NO5S and a molecular weight of 291.37 g/mol. Its IUPAC name is 4-ethyl-1-(4-hydroxy-1,1-dioxothiolan-3-yl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-(4-hydroxy-1,1-dioxothiolan-3-yl)piperidine-4-carboxylic acid
PubChem CID63126197
Molecular FormulaC12H21NO5S
Molecular Weight291.37 g/mol
Exact Mass291.11
IUPAC Name4-ethyl-1-(4-hydroxy-1,1-dioxothiolan-3-yl)piperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C2CS(=O)(=O)CC2O)CC1
InChIInChI=1S/C12H21NO5S/c1-2-12(11(15)16)3-5-13(6-4-12)9-7-19(17,18)8-10(9)14/h9-10,14H,2-8H2,1H3,(H,15,16)
InChIKeyVMPZQDCQPNPACW-UHFFFAOYSA-N
XLogP-0.28
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-ethyl-1-(4-hydroxy-1,1-dioxothiolan-3-yl)piperidine-4-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 4-ethyl-1-(4-hydroxy-1,1-dioxothiolan-3-yl)piperidine-4-carboxylic acid?
The IUPAC name of 4-ethyl-1-(4-hydroxy-1,1-dioxothiolan-3-yl)piperidine-4-carboxylic acid (CID 63126197) is 4-ethyl-1-(4-hydroxy-1,1-dioxothiolan-3-yl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-(4-hydroxy-1,1-dioxothiolan-3-yl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-ethyl-1-(4-hydroxy-1,1-dioxothiolan-3-yl)piperidine-4-carboxylic acid is CCC1(C(=O)O)CCN(C2CS(=O)(=O)CC2O)CC1.
What is the InChIKey of 4-ethyl-1-(4-hydroxy-1,1-dioxothiolan-3-yl)piperidine-4-carboxylic acid?
The InChIKey is VMPZQDCQPNPACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5S/c1-2-12(11(15)16)3-5-13(6-4-12)9-7-19(17,18)8-10(9)14/h9-10,14H,2-8H2,1H3,(H,15,16).
What are the key properties of 4-ethyl-1-(4-hydroxy-1,1-dioxothiolan-3-yl)piperidine-4-carboxylic acid?
4-ethyl-1-(4-hydroxy-1,1-dioxothiolan-3-yl)piperidine-4-carboxylic acid has a molecular weight of 291.37 g/mol, XLogP of -0.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(4-hydroxy-1,1-dioxothiolan-3-yl)piperidine-4-carboxylic acid is sourced from PubChem (CID 63126197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).