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

C12H22N2O4S — CID 11066203

IUPAC3-O-tert-butyl 4-O-methyl (4R,5R)-5-amino-2,2-dimethyl-1,3-thiazolidine-3,4-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H](N)SC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O4S/c1-11(2,3)18-10(16)14-7(9(15)17-6)8(13)19-12(14,4)5/h7-8H,13H2,1-6H3/t7-,8+/m0/s1
InChIKeyBFTBPOUKJQWWGR-JGVFFNPUSA-N
MW290.39 g/mol
LogP1.53
Rot. Bonds1

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

3-O-tert-butyl 4-O-methyl (4R,5R)-5-amino-2,2-dimethyl-1,3-thiazolidine-3,4-dicarboxylate (PubChem CID 11066203) has the molecular formula C12H22N2O4S and a molecular weight of 290.39 g/mol. Its IUPAC name is 3-O-tert-butyl 4-O-methyl (4R,5R)-5-amino-2,2-dimethyl-1,3-thiazolidine-3,4-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 4-O-methyl (4R,5R)-5-amino-2,2-dimethyl-1,3-thiazolidine-3,4-dicarboxylate
PubChem CID11066203
Molecular FormulaC12H22N2O4S
Molecular Weight290.39 g/mol
Exact Mass290.13
IUPAC Name3-O-tert-butyl 4-O-methyl (4R,5R)-5-amino-2,2-dimethyl-1,3-thiazolidine-3,4-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H](N)SC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O4S/c1-11(2,3)18-10(16)14-7(9(15)17-6)8(13)19-12(14,4)5/h7-8H,13H2,1-6H3/t7-,8+/m0/s1
InChIKeyBFTBPOUKJQWWGR-JGVFFNPUSA-N
XLogP1.53
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

tert-butyl 2-[[(4R)-2-oxothiazolidine-4-carbonyl]amino]acetate
CID 477574
3-O-tert-butyl 4-O-methyl (4R)-2,2-dimethyl-1,3-thiazolidine-3,4-dicarboxylate
CID 11065660
Methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-thiazolidine-4-carboxylate
CID 72824994
Methyl 2-[2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazolidine-4-carboxylate
CID 85257744
Methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazolidine-4-carboxylate
CID 134890772
Methyl 2-[(3-formyl-2,2-dimethyl-1,3-thiazolidine-4-carbonyl)amino]propanoate
CID 314849
Methyl 2-[(3-formyl-2,2-dimethyl-1,3-thiazolidine-4-carbonyl)amino]acetate
CID 314857
methyl (2R,4R)-3-acetyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate
CID 10958124
Methyl (4R)-2-(((tert-butoxycarbonyl)amino)methyl)thiazolidine-4-carboxylate
CID 11208142
2,2-Dimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 20623463
Methyl 3-(2-aminoacetyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate
CID 20624260
3-[[2-Methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]propanoic acid
CID 21299100

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 4-O-methyl (4R,5R)-5-amino-2,2-dimethyl-1,3-thiazolidine-3,4-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 4-O-methyl (4R,5R)-5-amino-2,2-dimethyl-1,3-thiazolidine-3,4-dicarboxylate (CID 11066203) is 3-O-tert-butyl 4-O-methyl (4R,5R)-5-amino-2,2-dimethyl-1,3-thiazolidine-3,4-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 4-O-methyl (4R,5R)-5-amino-2,2-dimethyl-1,3-thiazolidine-3,4-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 4-O-methyl (4R,5R)-5-amino-2,2-dimethyl-1,3-thiazolidine-3,4-dicarboxylate is COC(=O)[C@@H]1[C@H](N)SC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 4-O-methyl (4R,5R)-5-amino-2,2-dimethyl-1,3-thiazolidine-3,4-dicarboxylate?
The InChIKey is BFTBPOUKJQWWGR-JGVFFNPUSA-N. The full InChI is InChI=1S/C12H22N2O4S/c1-11(2,3)18-10(16)14-7(9(15)17-6)8(13)19-12(14,4)5/h7-8H,13H2,1-6H3/t7-,8+/m0/s1.
What are the key properties of 3-O-tert-butyl 4-O-methyl (4R,5R)-5-amino-2,2-dimethyl-1,3-thiazolidine-3,4-dicarboxylate?
3-O-tert-butyl 4-O-methyl (4R,5R)-5-amino-2,2-dimethyl-1,3-thiazolidine-3,4-dicarboxylate has a molecular weight of 290.39 g/mol, XLogP of 1.53, 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,5R)-5-amino-2,2-dimethyl-1,3-thiazolidine-3,4-dicarboxylate is sourced from PubChem (CID 11066203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).