[(3aR,5S,6S,7R,7aR)-6,7-dihydroxy-5-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid

C12H17F3N2O6S — CID 90010833

IUPAC[(3aR,5S,6S,7R,7aR)-6,7-dihydroxy-5-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid
SMILESCCN(C(=O)O)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H]([C@@H](OC)C(F)(F)F)O[C@@H]2S1
InChIInChI=1S/C12H17F3N2O6S/c1-3-17(11(20)21)10-16-4-5(18)6(19)7(23-9(4)24-10)8(22-2)12(13,14)15/h4-9,18-19H,3H2,1-2H3,(H,20,21)/t4-,5-,6+,7+,8-,9-/m1/s1
InChIKeySLWNYSPVVNWQBV-NTXXKDEISA-N
MW374.34 g/mol
LogP0.48
Rot. Bonds3

About [(3aR,5S,6S,7R,7aR)-6,7-dihydroxy-5-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid

[(3aR,5S,6S,7R,7aR)-6,7-dihydroxy-5-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid (PubChem CID 90010833) has the molecular formula C12H17F3N2O6S and a molecular weight of 374.34 g/mol. Its IUPAC name is [(3aR,5S,6S,7R,7aR)-6,7-dihydroxy-5-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid.

Molecular Properties

Compound Name[(3aR,5S,6S,7R,7aR)-6,7-dihydroxy-5-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid
PubChem CID90010833
Molecular FormulaC12H17F3N2O6S
Molecular Weight374.34 g/mol
Exact Mass374.08
IUPAC Name[(3aR,5S,6S,7R,7aR)-6,7-dihydroxy-5-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid
SMILESCCN(C(=O)O)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H]([C@@H](OC)C(F)(F)F)O[C@@H]2S1
InChIInChI=1S/C12H17F3N2O6S/c1-3-17(11(20)21)10-16-4-5(18)6(19)7(23-9(4)24-10)8(22-2)12(13,14)15/h4-9,18-19H,3H2,1-2H3,(H,20,21)/t4-,5-,6+,7+,8-,9-/m1/s1
InChIKeySLWNYSPVVNWQBV-NTXXKDEISA-N
XLogP0.48
TPSA111.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(3aR,5S,6S,7R,7aR)-6,7-dihydroxy-5-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid with MolForge

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Related Compounds

(3aR,5R,6S,7R,7aR)-2-(Dimethylamino)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d]thiazole-6,7-diol
CID 10848161
(3aR,5R,6R,7R,7aR)-2-(dimethylamino)-7-fluoro-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-ol
CID 57520938
(3aR,5S,6S,7R,7aR)-5-(difluoromethyl)-2-(dimethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 57521039
(3aR,5R,6S,7R,7aR)-2-[ethyl(methyl)amino]-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 59153288
(3aR,5R,6S,7R,7aR)-2-[ethyl(methyl)amino]-5-(1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 57379575
US9409924, (3aR,5R,6R,7S,7aR)-2-(dimethylamino)-7-fluoro-5-(hydroxymethyl)-3aH,5H,6H,7H,7aH-pyrano[3,2-d][1,3]thiazol-6-ol
CID 57521235
(3aR,5S,6S,7R,7aR)-2-[ethyl(methyl)amino]-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 69081720
(3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-((R)-2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d]thiazole-6,7-diol
CID 69083530
(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 69083600
(3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-[methyl(propyl)amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 66551748
(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-hydroxybutyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 69082491
(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 69083654

Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,6S,7R,7aR)-6,7-dihydroxy-5-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid?
The IUPAC name of [(3aR,5S,6S,7R,7aR)-6,7-dihydroxy-5-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid (CID 90010833) is [(3aR,5S,6S,7R,7aR)-6,7-dihydroxy-5-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid.
What is the SMILES notation for [(3aR,5S,6S,7R,7aR)-6,7-dihydroxy-5-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid?
The canonical SMILES for [(3aR,5S,6S,7R,7aR)-6,7-dihydroxy-5-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid is CCN(C(=O)O)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H]([C@@H](OC)C(F)(F)F)O[C@@H]2S1.
What is the InChIKey of [(3aR,5S,6S,7R,7aR)-6,7-dihydroxy-5-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid?
The InChIKey is SLWNYSPVVNWQBV-NTXXKDEISA-N. The full InChI is InChI=1S/C12H17F3N2O6S/c1-3-17(11(20)21)10-16-4-5(18)6(19)7(23-9(4)24-10)8(22-2)12(13,14)15/h4-9,18-19H,3H2,1-2H3,(H,20,21)/t4-,5-,6+,7+,8-,9-/m1/s1.
What are the key properties of [(3aR,5S,6S,7R,7aR)-6,7-dihydroxy-5-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid?
[(3aR,5S,6S,7R,7aR)-6,7-dihydroxy-5-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid has a molecular weight of 374.34 g/mol, XLogP of 0.48, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5S,6S,7R,7aR)-6,7-dihydroxy-5-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid is sourced from PubChem (CID 90010833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).