7-O-benzyl 3-O-methyl (3R,6S,7S,8aR)-5-oxo-6-[(2,2,2-trifluoroacetyl)amino]-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3,7-dicarboxylate

C19H19F3N2O6S — CID 101347536

IUPAC7-O-benzyl 3-O-methyl (3R,6S,7S,8aR)-5-oxo-6-[(2,2,2-trifluoroacetyl)amino]-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3,7-dicarboxylate
SMILESCOC(=O)[C@@H]1CS[C@@H]2C[C@H](C(=O)OCc3ccccc3)[C@H](NC(=O)C(F)(F)F)C(=O)N21
InChIInChI=1S/C19H19F3N2O6S/c1-29-17(27)12-9-31-13-7-11(16(26)30-8-10-5-3-2-4-6-10)14(15(25)24(12)13)23-18(28)19(20,21)22/h2-6,11-14H,7-9H2,1H3,(H,23,28)/t11-,12-,13+,14-/m0/s1
InChIKeyFBSWELHLMGFRQT-FQUUOJAGSA-N
MW460.43 g/mol
LogP1.24
Rot. Bonds5

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

7-O-benzyl 3-O-methyl (3R,6S,7S,8aR)-5-oxo-6-[(2,2,2-trifluoroacetyl)amino]-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3,7-dicarboxylate (PubChem CID 101347536) has the molecular formula C19H19F3N2O6S and a molecular weight of 460.43 g/mol. Its IUPAC name is 7-O-benzyl 3-O-methyl (3R,6S,7S,8aR)-5-oxo-6-[(2,2,2-trifluoroacetyl)amino]-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3,7-dicarboxylate.

Molecular Properties

Compound Name7-O-benzyl 3-O-methyl (3R,6S,7S,8aR)-5-oxo-6-[(2,2,2-trifluoroacetyl)amino]-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3,7-dicarboxylate
PubChem CID101347536
Molecular FormulaC19H19F3N2O6S
Molecular Weight460.43 g/mol
Exact Mass460.09
IUPAC Name7-O-benzyl 3-O-methyl (3R,6S,7S,8aR)-5-oxo-6-[(2,2,2-trifluoroacetyl)amino]-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3,7-dicarboxylate
SMILESCOC(=O)[C@@H]1CS[C@@H]2C[C@H](C(=O)OCc3ccccc3)[C@H](NC(=O)C(F)(F)F)C(=O)N21
InChIInChI=1S/C19H19F3N2O6S/c1-29-17(27)12-9-31-13-7-11(16(26)30-8-10-5-3-2-4-6-10)14(15(25)24(12)13)23-18(28)19(20,21)22/h2-6,11-14H,7-9H2,1H3,(H,23,28)/t11-,12-,13+,14-/m0/s1
InChIKeyFBSWELHLMGFRQT-FQUUOJAGSA-N
XLogP1.24
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.43
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 7-O-benzyl 3-O-methyl (3R,6S,7S,8aR)-5-oxo-6-[(2,2,2-trifluoroacetyl)amino]-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3,7-dicarboxylate?
The IUPAC name of 7-O-benzyl 3-O-methyl (3R,6S,7S,8aR)-5-oxo-6-[(2,2,2-trifluoroacetyl)amino]-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3,7-dicarboxylate (CID 101347536) is 7-O-benzyl 3-O-methyl (3R,6S,7S,8aR)-5-oxo-6-[(2,2,2-trifluoroacetyl)amino]-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3,7-dicarboxylate.
What is the SMILES notation for 7-O-benzyl 3-O-methyl (3R,6S,7S,8aR)-5-oxo-6-[(2,2,2-trifluoroacetyl)amino]-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3,7-dicarboxylate?
The canonical SMILES for 7-O-benzyl 3-O-methyl (3R,6S,7S,8aR)-5-oxo-6-[(2,2,2-trifluoroacetyl)amino]-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3,7-dicarboxylate is COC(=O)[C@@H]1CS[C@@H]2C[C@H](C(=O)OCc3ccccc3)[C@H](NC(=O)C(F)(F)F)C(=O)N21.
What is the InChIKey of 7-O-benzyl 3-O-methyl (3R,6S,7S,8aR)-5-oxo-6-[(2,2,2-trifluoroacetyl)amino]-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3,7-dicarboxylate?
The InChIKey is FBSWELHLMGFRQT-FQUUOJAGSA-N. The full InChI is InChI=1S/C19H19F3N2O6S/c1-29-17(27)12-9-31-13-7-11(16(26)30-8-10-5-3-2-4-6-10)14(15(25)24(12)13)23-18(28)19(20,21)22/h2-6,11-14H,7-9H2,1H3,(H,23,28)/t11-,12-,13+,14-/m0/s1.
What are the key properties of 7-O-benzyl 3-O-methyl (3R,6S,7S,8aR)-5-oxo-6-[(2,2,2-trifluoroacetyl)amino]-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3,7-dicarboxylate?
7-O-benzyl 3-O-methyl (3R,6S,7S,8aR)-5-oxo-6-[(2,2,2-trifluoroacetyl)amino]-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3,7-dicarboxylate has a molecular weight of 460.43 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-benzyl 3-O-methyl (3R,6S,7S,8aR)-5-oxo-6-[(2,2,2-trifluoroacetyl)amino]-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3,7-dicarboxylate is sourced from PubChem (CID 101347536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).