3-O-tert-butyl 4-O-methyl (4R,5S)-5-hydroxy-2,2-dimethyl-1,3-thiazolidine-3,4-dicarboxylate

C12H21NO5S — CID 14825286

IUPAC3-O-tert-butyl 4-O-methyl (4R,5S)-5-hydroxy-2,2-dimethyl-1,3-thiazolidine-3,4-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](O)SC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO5S/c1-11(2,3)18-10(16)13-7(8(14)17-6)9(15)19-12(13,4)5/h7,9,15H,1-6H3/t7-,9+/m1/s1
InChIKeyXMYFCSSPTUXUHJ-APPZFPTMSA-N
MW291.37 g/mol
LogP1.57
Rot. Bonds1

About 3-O-tert-butyl 4-O-methyl (4R,5S)-5-hydroxy-2,2-dimethyl-1,3-thiazolidine-3,4-dicarboxylate

3-O-tert-butyl 4-O-methyl (4R,5S)-5-hydroxy-2,2-dimethyl-1,3-thiazolidine-3,4-dicarboxylate (PubChem CID 14825286) has the molecular formula C12H21NO5S and a molecular weight of 291.37 g/mol. Its IUPAC name is 3-O-tert-butyl 4-O-methyl (4R,5S)-5-hydroxy-2,2-dimethyl-1,3-thiazolidine-3,4-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 4-O-methyl (4R,5S)-5-hydroxy-2,2-dimethyl-1,3-thiazolidine-3,4-dicarboxylate
PubChem CID14825286
Molecular FormulaC12H21NO5S
Molecular Weight291.37 g/mol
Exact Mass291.11
IUPAC Name3-O-tert-butyl 4-O-methyl (4R,5S)-5-hydroxy-2,2-dimethyl-1,3-thiazolidine-3,4-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](O)SC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO5S/c1-11(2,3)18-10(16)13-7(8(14)17-6)9(15)19-12(13,4)5/h7,9,15H,1-6H3/t7-,9+/m1/s1
InChIKeyXMYFCSSPTUXUHJ-APPZFPTMSA-N
XLogP1.57
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-O-tert-butyl 4-O-methyl (4R,5S)-5-hydroxy-2,2-dimethyl-1,3-thiazolidine-3,4-dicarboxylate with MolForge

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Related Compounds

(4R)-3-[(tert-butoxy)carbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 688405
3-(1,1-Dimethylethyl) 3,4-thiazolidinedicarboxylate
CID 5147014
(4S)-3-[(tert-butoxy)carbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 688406
(4R)-3-tert-Butoxycarbonyl-2,2-dimethylthiazolidine-4-carboxylic acid
CID 10999834
3-(Tert-butoxycarbonyl)-2,2-dimethylthiazolidine-4-carboxylic acid
CID 14393882
Tert-butyl 4-(hydroxymethyl)-2,2-dimethyl-1,3-thiazolidine-3-carboxylate
CID 20624366
(4R)-3-(Tert-butoxycarbonyl)-4-hydroxymethyl-2,2-dimethyl-1,3-thiazolidine
CID 60068811
3-O-tert-butyl 4-O-methyl (4R)-2,2-dimethyl-1,3-thiazolidine-3,4-dicarboxylate
CID 11065660
Methyl 3-acetyl-5-hydroxy-2,2-dimethyl-1,3-thiazolidine-4-carboxylate
CID 13501320
Methyl 3-acetyl-5-hydroxy-1,3-thiazolidine-4-carboxylate
CID 85530268
(2R,4R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 10658131
(4S)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid
CID 12904773

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 4-O-methyl (4R,5S)-5-hydroxy-2,2-dimethyl-1,3-thiazolidine-3,4-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 4-O-methyl (4R,5S)-5-hydroxy-2,2-dimethyl-1,3-thiazolidine-3,4-dicarboxylate (CID 14825286) is 3-O-tert-butyl 4-O-methyl (4R,5S)-5-hydroxy-2,2-dimethyl-1,3-thiazolidine-3,4-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 4-O-methyl (4R,5S)-5-hydroxy-2,2-dimethyl-1,3-thiazolidine-3,4-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 4-O-methyl (4R,5S)-5-hydroxy-2,2-dimethyl-1,3-thiazolidine-3,4-dicarboxylate is COC(=O)[C@@H]1[C@@H](O)SC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 4-O-methyl (4R,5S)-5-hydroxy-2,2-dimethyl-1,3-thiazolidine-3,4-dicarboxylate?
The InChIKey is XMYFCSSPTUXUHJ-APPZFPTMSA-N. The full InChI is InChI=1S/C12H21NO5S/c1-11(2,3)18-10(16)13-7(8(14)17-6)9(15)19-12(13,4)5/h7,9,15H,1-6H3/t7-,9+/m1/s1.
What are the key properties of 3-O-tert-butyl 4-O-methyl (4R,5S)-5-hydroxy-2,2-dimethyl-1,3-thiazolidine-3,4-dicarboxylate?
3-O-tert-butyl 4-O-methyl (4R,5S)-5-hydroxy-2,2-dimethyl-1,3-thiazolidine-3,4-dicarboxylate has a molecular weight of 291.37 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 4-O-methyl (4R,5S)-5-hydroxy-2,2-dimethyl-1,3-thiazolidine-3,4-dicarboxylate is sourced from PubChem (CID 14825286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).