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

C12H21NO4S — CID 11065660

IUPAC3-O-tert-butyl 4-O-methyl (4R)-2,2-dimethyl-1,3-thiazolidine-3,4-dicarboxylate
SMILESCOC(=O)[C@@H]1CSC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4S/c1-11(2,3)17-10(15)13-8(9(14)16-6)7-18-12(13,4)5/h8H,7H2,1-6H3/t8-/m0/s1
InChIKeyXLENUGNFMOAEGR-QMMMGPOBSA-N
MW275.37 g/mol
LogP2.25
Rot. Bonds1

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

3-O-tert-butyl 4-O-methyl (4R)-2,2-dimethyl-1,3-thiazolidine-3,4-dicarboxylate (PubChem CID 11065660) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is 3-O-tert-butyl 4-O-methyl (4R)-2,2-dimethyl-1,3-thiazolidine-3,4-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 4-O-methyl (4R)-2,2-dimethyl-1,3-thiazolidine-3,4-dicarboxylate
PubChem CID11065660
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Name3-O-tert-butyl 4-O-methyl (4R)-2,2-dimethyl-1,3-thiazolidine-3,4-dicarboxylate
SMILESCOC(=O)[C@@H]1CSC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4S/c1-11(2,3)17-10(15)13-8(9(14)16-6)7-18-12(13,4)5/h8H,7H2,1-6H3/t8-/m0/s1
InChIKeyXLENUGNFMOAEGR-QMMMGPOBSA-N
XLogP2.25
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 4-O-methyl (4R)-2,2-dimethyl-1,3-thiazolidine-3,4-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 4-O-methyl (4R)-2,2-dimethyl-1,3-thiazolidine-3,4-dicarboxylate (CID 11065660) is 3-O-tert-butyl 4-O-methyl (4R)-2,2-dimethyl-1,3-thiazolidine-3,4-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 4-O-methyl (4R)-2,2-dimethyl-1,3-thiazolidine-3,4-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 4-O-methyl (4R)-2,2-dimethyl-1,3-thiazolidine-3,4-dicarboxylate is COC(=O)[C@@H]1CSC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 4-O-methyl (4R)-2,2-dimethyl-1,3-thiazolidine-3,4-dicarboxylate?
The InChIKey is XLENUGNFMOAEGR-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H21NO4S/c1-11(2,3)17-10(15)13-8(9(14)16-6)7-18-12(13,4)5/h8H,7H2,1-6H3/t8-/m0/s1.
What are the key properties of 3-O-tert-butyl 4-O-methyl (4R)-2,2-dimethyl-1,3-thiazolidine-3,4-dicarboxylate?
3-O-tert-butyl 4-O-methyl (4R)-2,2-dimethyl-1,3-thiazolidine-3,4-dicarboxylate has a molecular weight of 275.37 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 4-O-methyl (4R)-2,2-dimethyl-1,3-thiazolidine-3,4-dicarboxylate is sourced from PubChem (CID 11065660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).