dimethyl (2R,4S)-3-(2-morpholin-4-ium-4-ylacetyl)-1,3-thiazolidine-2,4-dicarboxylate

C13H21N2O6S+ — CID 7032983

IUPACdimethyl (2R,4S)-3-(2-morpholin-4-ium-4-ylacetyl)-1,3-thiazolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@H]1CS[C@H](C(=O)OC)N1C(=O)C[NH+]1CCOCC1
InChIInChI=1S/C13H20N2O6S/c1-19-12(17)9-8-22-11(13(18)20-2)15(9)10(16)7-14-3-5-21-6-4-14/h9,11H,3-8H2,1-2H3/p+1/t9-,11-/m1/s1
InChIKeyIEIZSHFXFPDFOJ-MWLCHTKSSA-O
MW333.39 g/mol
LogP-2.48
Rot. Bonds4

About dimethyl (2R,4S)-3-(2-morpholin-4-ium-4-ylacetyl)-1,3-thiazolidine-2,4-dicarboxylate

dimethyl (2R,4S)-3-(2-morpholin-4-ium-4-ylacetyl)-1,3-thiazolidine-2,4-dicarboxylate (PubChem CID 7032983) has the molecular formula C13H21N2O6S+ and a molecular weight of 333.39 g/mol. Its IUPAC name is dimethyl (2R,4S)-3-(2-morpholin-4-ium-4-ylacetyl)-1,3-thiazolidine-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,4S)-3-(2-morpholin-4-ium-4-ylacetyl)-1,3-thiazolidine-2,4-dicarboxylate
PubChem CID7032983
Molecular FormulaC13H21N2O6S+
Molecular Weight333.39 g/mol
Exact Mass333.11
IUPAC Namedimethyl (2R,4S)-3-(2-morpholin-4-ium-4-ylacetyl)-1,3-thiazolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@H]1CS[C@H](C(=O)OC)N1C(=O)C[NH+]1CCOCC1
InChIInChI=1S/C13H20N2O6S/c1-19-12(17)9-8-22-11(13(18)20-2)15(9)10(16)7-14-3-5-21-6-4-14/h9,11H,3-8H2,1-2H3/p+1/t9-,11-/m1/s1
InChIKeyIEIZSHFXFPDFOJ-MWLCHTKSSA-O
XLogP-2.48
TPSA86.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 5-2.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,4S)-3-(2-morpholin-4-ium-4-ylacetyl)-1,3-thiazolidine-2,4-dicarboxylate?
The IUPAC name of dimethyl (2R,4S)-3-(2-morpholin-4-ium-4-ylacetyl)-1,3-thiazolidine-2,4-dicarboxylate (CID 7032983) is dimethyl (2R,4S)-3-(2-morpholin-4-ium-4-ylacetyl)-1,3-thiazolidine-2,4-dicarboxylate.
What is the SMILES notation for dimethyl (2R,4S)-3-(2-morpholin-4-ium-4-ylacetyl)-1,3-thiazolidine-2,4-dicarboxylate?
The canonical SMILES for dimethyl (2R,4S)-3-(2-morpholin-4-ium-4-ylacetyl)-1,3-thiazolidine-2,4-dicarboxylate is COC(=O)[C@H]1CS[C@H](C(=O)OC)N1C(=O)C[NH+]1CCOCC1.
What is the InChIKey of dimethyl (2R,4S)-3-(2-morpholin-4-ium-4-ylacetyl)-1,3-thiazolidine-2,4-dicarboxylate?
The InChIKey is IEIZSHFXFPDFOJ-MWLCHTKSSA-O. The full InChI is InChI=1S/C13H20N2O6S/c1-19-12(17)9-8-22-11(13(18)20-2)15(9)10(16)7-14-3-5-21-6-4-14/h9,11H,3-8H2,1-2H3/p+1/t9-,11-/m1/s1.
What are the key properties of dimethyl (2R,4S)-3-(2-morpholin-4-ium-4-ylacetyl)-1,3-thiazolidine-2,4-dicarboxylate?
dimethyl (2R,4S)-3-(2-morpholin-4-ium-4-ylacetyl)-1,3-thiazolidine-2,4-dicarboxylate has a molecular weight of 333.39 g/mol, XLogP of -2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,4S)-3-(2-morpholin-4-ium-4-ylacetyl)-1,3-thiazolidine-2,4-dicarboxylate is sourced from PubChem (CID 7032983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).