(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-carboxylic acid

C10H11F3N2O4S — CID 11404166

IUPAC(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-carboxylic acid
SMILESO=C(O)[C@@H]1CS[C@H]2CC[C@H](NC(=O)C(F)(F)F)C(=O)N21
InChIInChI=1S/C10H11F3N2O4S/c11-10(12,13)9(19)14-4-1-2-6-15(7(4)16)5(3-20-6)8(17)18/h4-6H,1-3H2,(H,14,19)(H,17,18)/t4-,5-,6-/m0/s1
InChIKeyHSQCBIWLXOPCIV-ZLUOBGJFSA-N
MW312.27 g/mol
LogP0.18
Rot. Bonds2

About (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-carboxylic acid

(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-carboxylic acid (PubChem CID 11404166) has the molecular formula C10H11F3N2O4S and a molecular weight of 312.27 g/mol. Its IUPAC name is (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-carboxylic acid.

Molecular Properties

Compound Name(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-carboxylic acid
PubChem CID11404166
Molecular FormulaC10H11F3N2O4S
Molecular Weight312.27 g/mol
Exact Mass312.04
IUPAC Name(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-carboxylic acid
SMILESO=C(O)[C@@H]1CS[C@H]2CC[C@H](NC(=O)C(F)(F)F)C(=O)N21
InChIInChI=1S/C10H11F3N2O4S/c11-10(12,13)9(19)14-4-1-2-6-15(7(4)16)5(3-20-6)8(17)18/h4-6H,1-3H2,(H,14,19)(H,17,18)/t4-,5-,6-/m0/s1
InChIKeyHSQCBIWLXOPCIV-ZLUOBGJFSA-N
XLogP0.18
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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-carboxylic acid?
The IUPAC name of (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-carboxylic acid (CID 11404166) is (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-carboxylic acid.
What is the SMILES notation for (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-carboxylic acid?
The canonical SMILES for (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-carboxylic acid is O=C(O)[C@@H]1CS[C@H]2CC[C@H](NC(=O)C(F)(F)F)C(=O)N21.
What is the InChIKey of (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-carboxylic acid?
The InChIKey is HSQCBIWLXOPCIV-ZLUOBGJFSA-N. The full InChI is InChI=1S/C10H11F3N2O4S/c11-10(12,13)9(19)14-4-1-2-6-15(7(4)16)5(3-20-6)8(17)18/h4-6H,1-3H2,(H,14,19)(H,17,18)/t4-,5-,6-/m0/s1.
What are the key properties of (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-carboxylic acid?
(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-carboxylic acid has a molecular weight of 312.27 g/mol, XLogP of 0.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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-carboxylic acid is sourced from PubChem (CID 11404166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).