methyl (3R,6S,8aS)-5-oxo-6-[(2,2,2-trifluoroacetyl)amino]-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate

C11H13F3N2O4S — CID 11163176

IUPACmethyl (3R,6S,8aS)-5-oxo-6-[(2,2,2-trifluoroacetyl)amino]-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
SMILESCOC(=O)[C@@H]1CS[C@H]2CC[C@H](NC(=O)C(F)(F)F)C(=O)N21
InChIInChI=1S/C11H13F3N2O4S/c1-20-9(18)6-4-21-7-3-2-5(8(17)16(6)7)15-10(19)11(12,13)14/h5-7H,2-4H2,1H3,(H,15,19)/t5-,6-,7-/m0/s1
InChIKeySJHIERVEHPSJLM-ACZMJKKPSA-N
MW326.30 g/mol
LogP0.27
Rot. Bonds2

About methyl (3R,6S,8aS)-5-oxo-6-[(2,2,2-trifluoroacetyl)amino]-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate

methyl (3R,6S,8aS)-5-oxo-6-[(2,2,2-trifluoroacetyl)amino]-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate (PubChem CID 11163176) has the molecular formula C11H13F3N2O4S and a molecular weight of 326.30 g/mol. Its IUPAC name is methyl (3R,6S,8aS)-5-oxo-6-[(2,2,2-trifluoroacetyl)amino]-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,6S,8aS)-5-oxo-6-[(2,2,2-trifluoroacetyl)amino]-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
PubChem CID11163176
Molecular FormulaC11H13F3N2O4S
Molecular Weight326.30 g/mol
Exact Mass326.05
IUPAC Namemethyl (3R,6S,8aS)-5-oxo-6-[(2,2,2-trifluoroacetyl)amino]-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
SMILESCOC(=O)[C@@H]1CS[C@H]2CC[C@H](NC(=O)C(F)(F)F)C(=O)N21
InChIInChI=1S/C11H13F3N2O4S/c1-20-9(18)6-4-21-7-3-2-5(8(17)16(6)7)15-10(19)11(12,13)14/h5-7H,2-4H2,1H3,(H,15,19)/t5-,6-,7-/m0/s1
InChIKeySJHIERVEHPSJLM-ACZMJKKPSA-N
XLogP0.27
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (3R,6S,8aS)-5-oxo-6-[(2,2,2-trifluoroacetyl)amino]-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (3R,6S,8aS)-5-oxo-6-[(2,2,2-trifluoroacetyl)amino]-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?
The IUPAC name of methyl (3R,6S,8aS)-5-oxo-6-[(2,2,2-trifluoroacetyl)amino]-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate (CID 11163176) is methyl (3R,6S,8aS)-5-oxo-6-[(2,2,2-trifluoroacetyl)amino]-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate.
What is the SMILES notation for methyl (3R,6S,8aS)-5-oxo-6-[(2,2,2-trifluoroacetyl)amino]-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?
The canonical SMILES for methyl (3R,6S,8aS)-5-oxo-6-[(2,2,2-trifluoroacetyl)amino]-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate is COC(=O)[C@@H]1CS[C@H]2CC[C@H](NC(=O)C(F)(F)F)C(=O)N21.
What is the InChIKey of methyl (3R,6S,8aS)-5-oxo-6-[(2,2,2-trifluoroacetyl)amino]-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?
The InChIKey is SJHIERVEHPSJLM-ACZMJKKPSA-N. The full InChI is InChI=1S/C11H13F3N2O4S/c1-20-9(18)6-4-21-7-3-2-5(8(17)16(6)7)15-10(19)11(12,13)14/h5-7H,2-4H2,1H3,(H,15,19)/t5-,6-,7-/m0/s1.
What are the key properties of methyl (3R,6S,8aS)-5-oxo-6-[(2,2,2-trifluoroacetyl)amino]-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?
methyl (3R,6S,8aS)-5-oxo-6-[(2,2,2-trifluoroacetyl)amino]-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate has a molecular weight of 326.30 g/mol, XLogP of 0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,6S,8aS)-5-oxo-6-[(2,2,2-trifluoroacetyl)amino]-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate is sourced from PubChem (CID 11163176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).