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

C18H25NO4S — CID 15097663

IUPAC3-O-tert-butyl 4-O-methyl (4S)-5,5-dimethyl-2-phenyl-1,3-thiazolidine-3,4-dicarboxylate
SMILESCOC(=O)[C@@H]1N(C(=O)OC(C)(C)C)C(c2ccccc2)SC1(C)C
InChIInChI=1S/C18H25NO4S/c1-17(2,3)23-16(21)19-13(15(20)22-6)18(4,5)24-14(19)12-10-8-7-9-11-12/h7-11,13-14H,1-6H3/t13-,14?/m0/s1
InChIKeyMIIQJQHUPPHKSX-LSLKUGRBSA-N
MW351.47 g/mol
LogP3.99
Rot. Bonds2

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

3-O-tert-butyl 4-O-methyl (4S)-5,5-dimethyl-2-phenyl-1,3-thiazolidine-3,4-dicarboxylate (PubChem CID 15097663) has the molecular formula C18H25NO4S and a molecular weight of 351.47 g/mol. Its IUPAC name is 3-O-tert-butyl 4-O-methyl (4S)-5,5-dimethyl-2-phenyl-1,3-thiazolidine-3,4-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 4-O-methyl (4S)-5,5-dimethyl-2-phenyl-1,3-thiazolidine-3,4-dicarboxylate
PubChem CID15097663
Molecular FormulaC18H25NO4S
Molecular Weight351.47 g/mol
Exact Mass351.15
IUPAC Name3-O-tert-butyl 4-O-methyl (4S)-5,5-dimethyl-2-phenyl-1,3-thiazolidine-3,4-dicarboxylate
SMILESCOC(=O)[C@@H]1N(C(=O)OC(C)(C)C)C(c2ccccc2)SC1(C)C
InChIInChI=1S/C18H25NO4S/c1-17(2,3)23-16(21)19-13(15(20)22-6)18(4,5)24-14(19)12-10-8-7-9-11-12/h7-11,13-14H,1-6H3/t13-,14?/m0/s1
InChIKeyMIIQJQHUPPHKSX-LSLKUGRBSA-N
XLogP3.99
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S,5R)-5-phenyl-2,5-dihydropyrrole-1,2-dicarboxylate
CID 11197438
1-O-tert-butyl 2-O-methyl (2S,3S,4R,5R)-3,4-dihydroxy-5-phenylpyrrolidine-1,2-dicarboxylate
CID 56934741
1-O-tert-butyl 2-O-methyl (2R,5S)-5-phenylpyrrolidine-1,2-dicarboxylate
CID 54216413
tert-butyl (2R,3R)-2,3-diphenylaziridine-1-carboxylate
CID 101106252
3-acetyl-5,5-dimethyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 3850217
1-O-tert-butyl 2-O-methyl (2S,3R,5R)-5-ethenyl-3-phenylpyrrolidine-1,2-dicarboxylate
CID 10664250
1-O-tert-butyl 2-O-methyl (2R,3S,5S)-3-phenyl-5-[(E)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate
CID 101111327
tert-butyl (1R,2R,4S,5S)-3-oxo-2,4-diphenyl-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 10785704
1-O-tert-butyl 2-O,5-O-dimethyl (2R,3R,4R,5R)-3,4-bis(phenylmethoxy)pyrrolidine-1,2,5-tricarboxylate
CID 10907216
3-O-tert-butyl 4-O-methyl (4R,5R)-2-oxo-5-phenyl-1,3-oxazolidine-3,4-dicarboxylate
CID 102207772
methyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70367326
1-O-tert-butyl 2-O-methyl (2S,3R,4R)-3,4-diphenylpyrrolidine-1,2-dicarboxylate
CID 101207429

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 4-O-methyl (4S)-5,5-dimethyl-2-phenyl-1,3-thiazolidine-3,4-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 4-O-methyl (4S)-5,5-dimethyl-2-phenyl-1,3-thiazolidine-3,4-dicarboxylate (CID 15097663) is 3-O-tert-butyl 4-O-methyl (4S)-5,5-dimethyl-2-phenyl-1,3-thiazolidine-3,4-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 4-O-methyl (4S)-5,5-dimethyl-2-phenyl-1,3-thiazolidine-3,4-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 4-O-methyl (4S)-5,5-dimethyl-2-phenyl-1,3-thiazolidine-3,4-dicarboxylate is COC(=O)[C@@H]1N(C(=O)OC(C)(C)C)C(c2ccccc2)SC1(C)C.
What is the InChIKey of 3-O-tert-butyl 4-O-methyl (4S)-5,5-dimethyl-2-phenyl-1,3-thiazolidine-3,4-dicarboxylate?
The InChIKey is MIIQJQHUPPHKSX-LSLKUGRBSA-N. The full InChI is InChI=1S/C18H25NO4S/c1-17(2,3)23-16(21)19-13(15(20)22-6)18(4,5)24-14(19)12-10-8-7-9-11-12/h7-11,13-14H,1-6H3/t13-,14?/m0/s1.
What are the key properties of 3-O-tert-butyl 4-O-methyl (4S)-5,5-dimethyl-2-phenyl-1,3-thiazolidine-3,4-dicarboxylate?
3-O-tert-butyl 4-O-methyl (4S)-5,5-dimethyl-2-phenyl-1,3-thiazolidine-3,4-dicarboxylate has a molecular weight of 351.47 g/mol, XLogP of 3.99, 2 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 (4S)-5,5-dimethyl-2-phenyl-1,3-thiazolidine-3,4-dicarboxylate is sourced from PubChem (CID 15097663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).