(3R)-4-oxo-3-(1,3-thiazol-4-ylmethyl)piperidine-1,3-dicarboxylic acid

C11H12N2O5S — CID 23377736

IUPAC(3R)-4-oxo-3-(1,3-thiazol-4-ylmethyl)piperidine-1,3-dicarboxylic acid
SMILESO=C(O)N1CCC(=O)[C@](Cc2cscn2)(C(=O)O)C1
InChIInChI=1S/C11H12N2O5S/c14-8-1-2-13(10(17)18)5-11(8,9(15)16)3-7-4-19-6-12-7/h4,6H,1-3,5H2,(H,15,16)(H,17,18)/t11-/m1/s1
InChIKeySMXRAXPAPXSCGV-LLVKDONJSA-N
MW284.29 g/mol
LogP0.71
Rot. Bonds3

About (3R)-4-oxo-3-(1,3-thiazol-4-ylmethyl)piperidine-1,3-dicarboxylic acid

(3R)-4-oxo-3-(1,3-thiazol-4-ylmethyl)piperidine-1,3-dicarboxylic acid (PubChem CID 23377736) has the molecular formula C11H12N2O5S and a molecular weight of 284.29 g/mol. Its IUPAC name is (3R)-4-oxo-3-(1,3-thiazol-4-ylmethyl)piperidine-1,3-dicarboxylic acid.

Molecular Properties

Compound Name(3R)-4-oxo-3-(1,3-thiazol-4-ylmethyl)piperidine-1,3-dicarboxylic acid
PubChem CID23377736
Molecular FormulaC11H12N2O5S
Molecular Weight284.29 g/mol
Exact Mass284.05
IUPAC Name(3R)-4-oxo-3-(1,3-thiazol-4-ylmethyl)piperidine-1,3-dicarboxylic acid
SMILESO=C(O)N1CCC(=O)[C@](Cc2cscn2)(C(=O)O)C1
InChIInChI=1S/C11H12N2O5S/c14-8-1-2-13(10(17)18)5-11(8,9(15)16)3-7-4-19-6-12-7/h4,6H,1-3,5H2,(H,15,16)(H,17,18)/t11-/m1/s1
InChIKeySMXRAXPAPXSCGV-LLVKDONJSA-N
XLogP0.71
TPSA107.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-oxo-3-(1,3-thiazol-4-ylmethyl)piperidine-1,3-dicarboxylic acid?
The IUPAC name of (3R)-4-oxo-3-(1,3-thiazol-4-ylmethyl)piperidine-1,3-dicarboxylic acid (CID 23377736) is (3R)-4-oxo-3-(1,3-thiazol-4-ylmethyl)piperidine-1,3-dicarboxylic acid.
What is the SMILES notation for (3R)-4-oxo-3-(1,3-thiazol-4-ylmethyl)piperidine-1,3-dicarboxylic acid?
The canonical SMILES for (3R)-4-oxo-3-(1,3-thiazol-4-ylmethyl)piperidine-1,3-dicarboxylic acid is O=C(O)N1CCC(=O)[C@](Cc2cscn2)(C(=O)O)C1.
What is the InChIKey of (3R)-4-oxo-3-(1,3-thiazol-4-ylmethyl)piperidine-1,3-dicarboxylic acid?
The InChIKey is SMXRAXPAPXSCGV-LLVKDONJSA-N. The full InChI is InChI=1S/C11H12N2O5S/c14-8-1-2-13(10(17)18)5-11(8,9(15)16)3-7-4-19-6-12-7/h4,6H,1-3,5H2,(H,15,16)(H,17,18)/t11-/m1/s1.
What are the key properties of (3R)-4-oxo-3-(1,3-thiazol-4-ylmethyl)piperidine-1,3-dicarboxylic acid?
(3R)-4-oxo-3-(1,3-thiazol-4-ylmethyl)piperidine-1,3-dicarboxylic acid has a molecular weight of 284.29 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-oxo-3-(1,3-thiazol-4-ylmethyl)piperidine-1,3-dicarboxylic acid is sourced from PubChem (CID 23377736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).