ethyl 1-(2-oxo-1,3-thiazolidine-4-carbonyl)piperidine-4-carboxylate

C12H18N2O4S — CID 43623387

IUPACethyl 1-(2-oxo-1,3-thiazolidine-4-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2CSC(=O)N2)CC1
InChIInChI=1S/C12H18N2O4S/c1-2-18-11(16)8-3-5-14(6-4-8)10(15)9-7-19-12(17)13-9/h8-9H,2-7H2,1H3,(H,13,17)
InChIKeyHCCOSSBZFZFRAE-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.61
Rot. Bonds3

About ethyl 1-(2-oxo-1,3-thiazolidine-4-carbonyl)piperidine-4-carboxylate

ethyl 1-(2-oxo-1,3-thiazolidine-4-carbonyl)piperidine-4-carboxylate (PubChem CID 43623387) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is ethyl 1-(2-oxo-1,3-thiazolidine-4-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-oxo-1,3-thiazolidine-4-carbonyl)piperidine-4-carboxylate
PubChem CID43623387
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Nameethyl 1-(2-oxo-1,3-thiazolidine-4-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2CSC(=O)N2)CC1
InChIInChI=1S/C12H18N2O4S/c1-2-18-11(16)8-3-5-14(6-4-8)10(15)9-7-19-12(17)13-9/h8-9H,2-7H2,1H3,(H,13,17)
InChIKeyHCCOSSBZFZFRAE-UHFFFAOYSA-N
XLogP0.61
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-oxo-1,3-thiazolidine-4-carbonyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(2-oxo-1,3-thiazolidine-4-carbonyl)piperidine-4-carboxylate (CID 43623387) is ethyl 1-(2-oxo-1,3-thiazolidine-4-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-oxo-1,3-thiazolidine-4-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(2-oxo-1,3-thiazolidine-4-carbonyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C2CSC(=O)N2)CC1.
What is the InChIKey of ethyl 1-(2-oxo-1,3-thiazolidine-4-carbonyl)piperidine-4-carboxylate?
The InChIKey is HCCOSSBZFZFRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-2-18-11(16)8-3-5-14(6-4-8)10(15)9-7-19-12(17)13-9/h8-9H,2-7H2,1H3,(H,13,17).
What are the key properties of ethyl 1-(2-oxo-1,3-thiazolidine-4-carbonyl)piperidine-4-carboxylate?
ethyl 1-(2-oxo-1,3-thiazolidine-4-carbonyl)piperidine-4-carboxylate has a molecular weight of 286.35 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-oxo-1,3-thiazolidine-4-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 43623387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).