ethyl 3-(3-dimethoxyphosphoryl-2-methylpropanoyl)-1,3-thiazolidine-4-carboxylate

C12H22NO6PS — CID 88733569

IUPACethyl 3-(3-dimethoxyphosphoryl-2-methylpropanoyl)-1,3-thiazolidine-4-carboxylate
SMILESCCOC(=O)C1CSCN1C(=O)C(C)CP(=O)(OC)OC
InChIInChI=1S/C12H22NO6PS/c1-5-19-12(15)10-7-21-8-13(10)11(14)9(2)6-20(16,17-3)18-4/h9-10H,5-8H2,1-4H3
InChIKeyIDVYMKUJTUQLRT-UHFFFAOYSA-N
MW339.35 g/mol
LogP1.57
Rot. Bonds7

About ethyl 3-(3-dimethoxyphosphoryl-2-methylpropanoyl)-1,3-thiazolidine-4-carboxylate

ethyl 3-(3-dimethoxyphosphoryl-2-methylpropanoyl)-1,3-thiazolidine-4-carboxylate (PubChem CID 88733569) has the molecular formula C12H22NO6PS and a molecular weight of 339.35 g/mol. Its IUPAC name is ethyl 3-(3-dimethoxyphosphoryl-2-methylpropanoyl)-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-dimethoxyphosphoryl-2-methylpropanoyl)-1,3-thiazolidine-4-carboxylate
PubChem CID88733569
Molecular FormulaC12H22NO6PS
Molecular Weight339.35 g/mol
Exact Mass339.09
IUPAC Nameethyl 3-(3-dimethoxyphosphoryl-2-methylpropanoyl)-1,3-thiazolidine-4-carboxylate
SMILESCCOC(=O)C1CSCN1C(=O)C(C)CP(=O)(OC)OC
InChIInChI=1S/C12H22NO6PS/c1-5-19-12(15)10-7-21-8-13(10)11(14)9(2)6-20(16,17-3)18-4/h9-10H,5-8H2,1-4H3
InChIKeyIDVYMKUJTUQLRT-UHFFFAOYSA-N
XLogP1.57
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-dimethoxyphosphoryl-2-methylpropanoyl)-1,3-thiazolidine-4-carboxylate?
The IUPAC name of ethyl 3-(3-dimethoxyphosphoryl-2-methylpropanoyl)-1,3-thiazolidine-4-carboxylate (CID 88733569) is ethyl 3-(3-dimethoxyphosphoryl-2-methylpropanoyl)-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for ethyl 3-(3-dimethoxyphosphoryl-2-methylpropanoyl)-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for ethyl 3-(3-dimethoxyphosphoryl-2-methylpropanoyl)-1,3-thiazolidine-4-carboxylate is CCOC(=O)C1CSCN1C(=O)C(C)CP(=O)(OC)OC.
What is the InChIKey of ethyl 3-(3-dimethoxyphosphoryl-2-methylpropanoyl)-1,3-thiazolidine-4-carboxylate?
The InChIKey is IDVYMKUJTUQLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22NO6PS/c1-5-19-12(15)10-7-21-8-13(10)11(14)9(2)6-20(16,17-3)18-4/h9-10H,5-8H2,1-4H3.
What are the key properties of ethyl 3-(3-dimethoxyphosphoryl-2-methylpropanoyl)-1,3-thiazolidine-4-carboxylate?
ethyl 3-(3-dimethoxyphosphoryl-2-methylpropanoyl)-1,3-thiazolidine-4-carboxylate has a molecular weight of 339.35 g/mol, XLogP of 1.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-dimethoxyphosphoryl-2-methylpropanoyl)-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 88733569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).