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

C11H14F4N2O5S — CID 71152280

IUPAC[(3aR,5S,6R,7S,7aR)-7-fluoro-6-hydroxy-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-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](F)[C@H](O)[C@@H]([C@@H](O)C(F)(F)F)O[C@@H]2S1
InChIInChI=1S/C11H14F4N2O5S/c1-2-17(10(20)21)9-16-4-3(12)5(18)6(22-8(4)23-9)7(19)11(13,14)15/h3-8,18-19H,2H2,1H3,(H,20,21)/t3-,4+,5-,6-,7+,8+/m0/s1
InChIKeyVVXJZOTXWJGFFY-NOVZGDRXSA-N
MW362.30 g/mol
LogP0.80
Rot. Bonds2

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

[(3aR,5S,6R,7S,7aR)-7-fluoro-6-hydroxy-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid (PubChem CID 71152280) has the molecular formula C11H14F4N2O5S and a molecular weight of 362.30 g/mol. Its IUPAC name is [(3aR,5S,6R,7S,7aR)-7-fluoro-6-hydroxy-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid.

Molecular Properties

Compound Name[(3aR,5S,6R,7S,7aR)-7-fluoro-6-hydroxy-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid
PubChem CID71152280
Molecular FormulaC11H14F4N2O5S
Molecular Weight362.30 g/mol
Exact Mass362.06
IUPAC Name[(3aR,5S,6R,7S,7aR)-7-fluoro-6-hydroxy-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-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](F)[C@H](O)[C@@H]([C@@H](O)C(F)(F)F)O[C@@H]2S1
InChIInChI=1S/C11H14F4N2O5S/c1-2-17(10(20)21)9-16-4-3(12)5(18)6(22-8(4)23-9)7(19)11(13,14)15/h3-8,18-19H,2H2,1H3,(H,20,21)/t3-,4+,5-,6-,7+,8+/m0/s1
InChIKeyVVXJZOTXWJGFFY-NOVZGDRXSA-N
XLogP0.80
TPSA102.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.30
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,6R,7S,7aR)-7-fluoro-6-hydroxy-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid?
The IUPAC name of [(3aR,5S,6R,7S,7aR)-7-fluoro-6-hydroxy-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid (CID 71152280) is [(3aR,5S,6R,7S,7aR)-7-fluoro-6-hydroxy-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-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,6R,7S,7aR)-7-fluoro-6-hydroxy-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid?
The canonical SMILES for [(3aR,5S,6R,7S,7aR)-7-fluoro-6-hydroxy-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-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](F)[C@H](O)[C@@H]([C@@H](O)C(F)(F)F)O[C@@H]2S1.
What is the InChIKey of [(3aR,5S,6R,7S,7aR)-7-fluoro-6-hydroxy-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid?
The InChIKey is VVXJZOTXWJGFFY-NOVZGDRXSA-N. The full InChI is InChI=1S/C11H14F4N2O5S/c1-2-17(10(20)21)9-16-4-3(12)5(18)6(22-8(4)23-9)7(19)11(13,14)15/h3-8,18-19H,2H2,1H3,(H,20,21)/t3-,4+,5-,6-,7+,8+/m0/s1.
What are the key properties of [(3aR,5S,6R,7S,7aR)-7-fluoro-6-hydroxy-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid?
[(3aR,5S,6R,7S,7aR)-7-fluoro-6-hydroxy-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid has a molecular weight of 362.30 g/mol, XLogP of 0.80, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5S,6R,7S,7aR)-7-fluoro-6-hydroxy-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid is sourced from PubChem (CID 71152280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).