3-O-tert-butyl 4-O-methyl (2R)-2-amino-5-bromo-2H-1,3-thiazole-3,4-dicarboxylate

C10H15BrN2O4S — CID 86307545

IUPAC3-O-tert-butyl 4-O-methyl (2R)-2-amino-5-bromo-2H-1,3-thiazole-3,4-dicarboxylate
SMILESCOC(=O)C1=C(Br)S[C@H](N)N1C(=O)OC(C)(C)C
InChIInChI=1S/C10H15BrN2O4S/c1-10(2,3)17-9(15)13-5(7(14)16-4)6(11)18-8(13)12/h8H,12H2,1-4H3/t8-/m1/s1
InChIKeyGNRJUUIUSOEGJT-MRVPVSSYSA-N
MW339.21 g/mol
LogP1.95
Rot. Bonds1

About 3-O-tert-butyl 4-O-methyl (2R)-2-amino-5-bromo-2H-1,3-thiazole-3,4-dicarboxylate

3-O-tert-butyl 4-O-methyl (2R)-2-amino-5-bromo-2H-1,3-thiazole-3,4-dicarboxylate (PubChem CID 86307545) has the molecular formula C10H15BrN2O4S and a molecular weight of 339.21 g/mol. Its IUPAC name is 3-O-tert-butyl 4-O-methyl (2R)-2-amino-5-bromo-2H-1,3-thiazole-3,4-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 4-O-methyl (2R)-2-amino-5-bromo-2H-1,3-thiazole-3,4-dicarboxylate
PubChem CID86307545
Molecular FormulaC10H15BrN2O4S
Molecular Weight339.21 g/mol
Exact Mass337.99
IUPAC Name3-O-tert-butyl 4-O-methyl (2R)-2-amino-5-bromo-2H-1,3-thiazole-3,4-dicarboxylate
SMILESCOC(=O)C1=C(Br)S[C@H](N)N1C(=O)OC(C)(C)C
InChIInChI=1S/C10H15BrN2O4S/c1-10(2,3)17-9(15)13-5(7(14)16-4)6(11)18-8(13)12/h8H,12H2,1-4H3/t8-/m1/s1
InChIKeyGNRJUUIUSOEGJT-MRVPVSSYSA-N
XLogP1.95
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-O-tert-butyl 4-O-methyl (2R)-2-amino-5-bromo-2H-1,3-thiazole-3,4-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-amino-5-bromo-2H-1,3,4-thiadiazole-3-carboxylate
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CID 68968868
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CID 102380177
4-O-tert-butyl 2-O-methyl 5-bromo-6-cyclohexylthieno[3,2-b]pyrrole-2,4-dicarboxylate
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CID 34179246
2-O-tert-butyl 6-O-methyl (1S,4R,5S,6R)-4-bromo-3-oxo-2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 129354282
7-O-tert-butyl 2-O-ethyl 3-bromo-7-azabicyclo[2.2.1]hept-2-ene-2,7-dicarboxylate
CID 141310617
2-O-tert-butyl 4-O,5-O-dimethyl 3-ethenyl-3H-1,2-oxazole-2,4,5-tricarboxylate
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Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 4-O-methyl (2R)-2-amino-5-bromo-2H-1,3-thiazole-3,4-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 4-O-methyl (2R)-2-amino-5-bromo-2H-1,3-thiazole-3,4-dicarboxylate (CID 86307545) is 3-O-tert-butyl 4-O-methyl (2R)-2-amino-5-bromo-2H-1,3-thiazole-3,4-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 4-O-methyl (2R)-2-amino-5-bromo-2H-1,3-thiazole-3,4-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 4-O-methyl (2R)-2-amino-5-bromo-2H-1,3-thiazole-3,4-dicarboxylate is COC(=O)C1=C(Br)S[C@H](N)N1C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 4-O-methyl (2R)-2-amino-5-bromo-2H-1,3-thiazole-3,4-dicarboxylate?
The InChIKey is GNRJUUIUSOEGJT-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H15BrN2O4S/c1-10(2,3)17-9(15)13-5(7(14)16-4)6(11)18-8(13)12/h8H,12H2,1-4H3/t8-/m1/s1.
What are the key properties of 3-O-tert-butyl 4-O-methyl (2R)-2-amino-5-bromo-2H-1,3-thiazole-3,4-dicarboxylate?
3-O-tert-butyl 4-O-methyl (2R)-2-amino-5-bromo-2H-1,3-thiazole-3,4-dicarboxylate has a molecular weight of 339.21 g/mol, XLogP of 1.95, 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 (2R)-2-amino-5-bromo-2H-1,3-thiazole-3,4-dicarboxylate is sourced from PubChem (CID 86307545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).