ethyl 3-(2-dimethoxyphosphorylpropanoyl)-1,3-thiazolidine-4-carboxylate

C11H20NO6PS — CID 88734745

IUPACethyl 3-(2-dimethoxyphosphorylpropanoyl)-1,3-thiazolidine-4-carboxylate
SMILESCCOC(=O)C1CSCN1C(=O)C(C)P(=O)(OC)OC
InChIInChI=1S/C11H20NO6PS/c1-5-18-11(14)9-6-20-7-12(9)10(13)8(2)19(15,16-3)17-4/h8-9H,5-7H2,1-4H3
InChIKeyFXWOROXFUSMAFF-UHFFFAOYSA-N
MW325.32 g/mol
LogP1.33
Rot. Bonds6

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

ethyl 3-(2-dimethoxyphosphorylpropanoyl)-1,3-thiazolidine-4-carboxylate (PubChem CID 88734745) has the molecular formula C11H20NO6PS and a molecular weight of 325.32 g/mol. Its IUPAC name is ethyl 3-(2-dimethoxyphosphorylpropanoyl)-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-dimethoxyphosphorylpropanoyl)-1,3-thiazolidine-4-carboxylate
PubChem CID88734745
Molecular FormulaC11H20NO6PS
Molecular Weight325.32 g/mol
Exact Mass325.07
IUPAC Nameethyl 3-(2-dimethoxyphosphorylpropanoyl)-1,3-thiazolidine-4-carboxylate
SMILESCCOC(=O)C1CSCN1C(=O)C(C)P(=O)(OC)OC
InChIInChI=1S/C11H20NO6PS/c1-5-18-11(14)9-6-20-7-12(9)10(13)8(2)19(15,16-3)17-4/h8-9H,5-7H2,1-4H3
InChIKeyFXWOROXFUSMAFF-UHFFFAOYSA-N
XLogP1.33
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4R)-3-acetyl-2-ethyl-1,3-thiazolidine-4-carboxylate
CID 101212864
[3-(4-Ethoxycarbonyl-1,3-thiazolidin-3-yl)-2-methyl-3-oxopropyl]phosphonic acid
CID 70525726
Sodium [3-(4-ethoxycarbonyl-1,3-thiazolidin-3-yl)-2-methyl-3-oxopropyl]-hydroxyphosphinate
CID 70525727
[3-(4-Methoxycarbonyl-1,3-thiazolidin-3-yl)-2-methyl-3-oxopropyl]phosphonic acid
CID 70526874
[3-(4-Ethoxycarbonyl-1,3-thiazolidin-3-yl)-2-methylpropanoyl]phosphonic acid
CID 70529152
Lithium 3-(3-dimethoxyphosphoryl-2-methylpropanoyl)-1,3-thiazolidine-4-carboxylate
CID 88733205
Ethyl 3-(3-dimethoxyphosphoryl-2-methylpropanoyl)-1,3-thiazolidine-4-carboxylate
CID 88733569
Ethyl 3-(3-diethoxyphosphoryl-2-methylpropanoyl)-1,3-thiazolidine-4-carboxylate
CID 88733883
Methyl 3-(3-dimethoxyphosphoryl-2-methylpropanoyl)-1,3-thiazolidine-4-carboxylate
CID 88735269
Diethyl 3-acetyl-2-methyl-1,3-thiazolidine-2,4-dicarboxylate
CID 89483069
2-O-ethyl 4-O-methyl 3-acetyl-2-methyl-1,3-thiazolidine-2,4-dicarboxylate
CID 89483328
Sodium;[3-(4-ethoxycarbonyl-1,3-thiazolidin-3-yl)-2-methyl-3-oxopropyl]phosphonic acid;hydride
CID 173428729

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-dimethoxyphosphorylpropanoyl)-1,3-thiazolidine-4-carboxylate?
The IUPAC name of ethyl 3-(2-dimethoxyphosphorylpropanoyl)-1,3-thiazolidine-4-carboxylate (CID 88734745) is ethyl 3-(2-dimethoxyphosphorylpropanoyl)-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for ethyl 3-(2-dimethoxyphosphorylpropanoyl)-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for ethyl 3-(2-dimethoxyphosphorylpropanoyl)-1,3-thiazolidine-4-carboxylate is CCOC(=O)C1CSCN1C(=O)C(C)P(=O)(OC)OC.
What is the InChIKey of ethyl 3-(2-dimethoxyphosphorylpropanoyl)-1,3-thiazolidine-4-carboxylate?
The InChIKey is FXWOROXFUSMAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20NO6PS/c1-5-18-11(14)9-6-20-7-12(9)10(13)8(2)19(15,16-3)17-4/h8-9H,5-7H2,1-4H3.
What are the key properties of ethyl 3-(2-dimethoxyphosphorylpropanoyl)-1,3-thiazolidine-4-carboxylate?
ethyl 3-(2-dimethoxyphosphorylpropanoyl)-1,3-thiazolidine-4-carboxylate has a molecular weight of 325.32 g/mol, XLogP of 1.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-dimethoxyphosphorylpropanoyl)-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 88734745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).