tert-butyl N-[6,7-dihydroxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate

C15H23F3N2O6S — CID 123983921

IUPACtert-butyl N-[6,7-dihydroxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)C1=NC2C(OC(C(O)C(F)(F)F)C(O)C2O)S1
InChIInChI=1S/C15H23F3N2O6S/c1-5-20(13(24)26-14(2,3)4)12-19-6-7(21)8(22)9(25-11(6)27-12)10(23)15(16,17)18/h6-11,21-23H,5H2,1-4H3
InChIKeyUPTWCILKCBLYAF-UHFFFAOYSA-N
MW416.42 g/mol
LogP1.08
Rot. Bonds2

About tert-butyl N-[6,7-dihydroxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate

tert-butyl N-[6,7-dihydroxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate (PubChem CID 123983921) has the molecular formula C15H23F3N2O6S and a molecular weight of 416.42 g/mol. Its IUPAC name is tert-butyl N-[6,7-dihydroxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[6,7-dihydroxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate
PubChem CID123983921
Molecular FormulaC15H23F3N2O6S
Molecular Weight416.42 g/mol
Exact Mass416.12
IUPAC Nametert-butyl N-[6,7-dihydroxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)C1=NC2C(OC(C(O)C(F)(F)F)C(O)C2O)S1
InChIInChI=1S/C15H23F3N2O6S/c1-5-20(13(24)26-14(2,3)4)12-19-6-7(21)8(22)9(25-11(6)27-12)10(23)15(16,17)18/h6-11,21-23H,5H2,1-4H3
InChIKeyUPTWCILKCBLYAF-UHFFFAOYSA-N
XLogP1.08
TPSA111.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[6,7-dihydroxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate with MolForge

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Related Compounds

tert-butyl N-[(1R,2R,6R,8R,9S)-11,12-dimethoxy-11,12-dimethyl-8-(2,2,2-trifluoro-1-hydroxyethyl)-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-ethylcarbamate
CID 69280867
tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate
CID 118131746
tert-butyl N-[6,7-dihydroxy-5-(2,2,2-trifluoroethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate
CID 123194915
tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-5-[(propan-2-ylamino)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate
CID 86713154
tert-butyl N-[(3aR,5S,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-(difluoromethyl)-6-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate
CID 67981942
(3aR,5S,6S,7R,7aR)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6,7-dihydroxy-5-methyl-3a,6,7,7a-tetrahydropyrano[3,2-d][1,3]thiazole-5-carboxylic acid
CID 71271456
tert-butyl N-[6,7-bis(phenylmethoxy)-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 123802975
(3aR,5S,6R,7R,7aR)-2-(dimethylamino)-7-fluoro-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-ol
CID 71152546
tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-(2-butoxyethyl)carbamate
CID 69280820
(3aR,6S,7R,7aR)-2-(methylamino)-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 57379092
(3aR,5S,6S,7R,7aR)-2-(methylamino)-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 57380062
(3aR,5S,6S,7R,7aR)-2-(2-hydroxyethylamino)-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 69086195

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6,7-dihydroxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[6,7-dihydroxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate (CID 123983921) is tert-butyl N-[6,7-dihydroxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[6,7-dihydroxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[6,7-dihydroxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate is CCN(C(=O)OC(C)(C)C)C1=NC2C(OC(C(O)C(F)(F)F)C(O)C2O)S1.
What is the InChIKey of tert-butyl N-[6,7-dihydroxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate?
The InChIKey is UPTWCILKCBLYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N2O6S/c1-5-20(13(24)26-14(2,3)4)12-19-6-7(21)8(22)9(25-11(6)27-12)10(23)15(16,17)18/h6-11,21-23H,5H2,1-4H3.
What are the key properties of tert-butyl N-[6,7-dihydroxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate?
tert-butyl N-[6,7-dihydroxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate has a molecular weight of 416.42 g/mol, XLogP of 1.08, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6,7-dihydroxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate is sourced from PubChem (CID 123983921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).