[(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(fluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid

C19H23BrF2N2O3S — CID 67217028

IUPAC[(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(fluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)C1=N[C@@]2(c3cc(Br)ccc3F)CO[C@@H](CF)C[C@H]2CS1
InChIInChI=1S/C19H23BrF2N2O3S/c1-18(2,3)24(17(25)26)16-23-19(14-7-12(20)4-5-15(14)22)10-27-13(8-21)6-11(19)9-28-16/h4-5,7,11,13H,6,8-10H2,1-3H3,(H,25,26)/t11-,13+,19-/m0/s1
InChIKeyZGQHCJPBJQLTCT-XAEJFWIOSA-N
MW477.37 g/mol
LogP5.04
Rot. Bonds2

About [(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(fluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid

[(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(fluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid (PubChem CID 67217028) has the molecular formula C19H23BrF2N2O3S and a molecular weight of 477.37 g/mol. Its IUPAC name is [(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(fluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(fluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid
PubChem CID67217028
Molecular FormulaC19H23BrF2N2O3S
Molecular Weight477.37 g/mol
Exact Mass476.06
IUPAC Name[(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(fluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)C1=N[C@@]2(c3cc(Br)ccc3F)CO[C@@H](CF)C[C@H]2CS1
InChIInChI=1S/C19H23BrF2N2O3S/c1-18(2,3)24(17(25)26)16-23-19(14-7-12(20)4-5-15(14)22)10-27-13(8-21)6-11(19)9-28-16/h4-5,7,11,13H,6,8-10H2,1-3H3,(H,25,26)/t11-,13+,19-/m0/s1
InChIKeyZGQHCJPBJQLTCT-XAEJFWIOSA-N
XLogP5.04
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.37
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(fluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(fluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid?
The IUPAC name of [(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(fluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid (CID 67217028) is [(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(fluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(fluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid?
The canonical SMILES for [(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(fluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid is CC(C)(C)N(C(=O)O)C1=N[C@@]2(c3cc(Br)ccc3F)CO[C@@H](CF)C[C@H]2CS1.
What is the InChIKey of [(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(fluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid?
The InChIKey is ZGQHCJPBJQLTCT-XAEJFWIOSA-N. The full InChI is InChI=1S/C19H23BrF2N2O3S/c1-18(2,3)24(17(25)26)16-23-19(14-7-12(20)4-5-15(14)22)10-27-13(8-21)6-11(19)9-28-16/h4-5,7,11,13H,6,8-10H2,1-3H3,(H,25,26)/t11-,13+,19-/m0/s1.
What are the key properties of [(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(fluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid?
[(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(fluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid has a molecular weight of 477.37 g/mol, XLogP of 5.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(fluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 67217028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).