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

C19H24BrFN2O4S — CID 67217110

IUPAC[(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(hydroxymethyl)-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](CO)C[C@H]2CS1
InChIInChI=1S/C19H24BrFN2O4S/c1-18(2,3)23(17(25)26)16-22-19(14-7-12(20)4-5-15(14)21)10-27-13(8-24)6-11(19)9-28-16/h4-5,7,11,13,24H,6,8-10H2,1-3H3,(H,25,26)/t11-,13+,19-/m0/s1
InChIKeyWPWITMPFFKPCMA-XAEJFWIOSA-N
MW475.38 g/mol
LogP4.06
Rot. Bonds2

About [(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(hydroxymethyl)-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-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid (PubChem CID 67217110) has the molecular formula C19H24BrFN2O4S and a molecular weight of 475.38 g/mol. Its IUPAC name is [(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(hydroxymethyl)-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-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid
PubChem CID67217110
Molecular FormulaC19H24BrFN2O4S
Molecular Weight475.38 g/mol
Exact Mass474.06
IUPAC Name[(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(hydroxymethyl)-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](CO)C[C@H]2CS1
InChIInChI=1S/C19H24BrFN2O4S/c1-18(2,3)23(17(25)26)16-22-19(14-7-12(20)4-5-15(14)21)10-27-13(8-24)6-11(19)9-28-16/h4-5,7,11,13,24H,6,8-10H2,1-3H3,(H,25,26)/t11-,13+,19-/m0/s1
InChIKeyWPWITMPFFKPCMA-XAEJFWIOSA-N
XLogP4.06
TPSA82.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.38
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid (CID 67217110) is [(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-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](CO)C[C@H]2CS1.
What is the InChIKey of [(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid?
The InChIKey is WPWITMPFFKPCMA-XAEJFWIOSA-N. The full InChI is InChI=1S/C19H24BrFN2O4S/c1-18(2,3)23(17(25)26)16-22-19(14-7-12(20)4-5-15(14)21)10-27-13(8-24)6-11(19)9-28-16/h4-5,7,11,13,24H,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-(hydroxymethyl)-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-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid has a molecular weight of 475.38 g/mol, XLogP of 4.06, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 67217110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).