tert-butyl N-[(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(phenylmethoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C31H38BrFN2O6S — CID 59281226

IUPACtert-butyl N-[(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(phenylmethoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1=N[C@@]2(c3cc(Br)ccc3F)CO[C@@H](COCc3ccccc3)C[C@H]2CS1
InChIInChI=1S/C31H38BrFN2O6S/c1-29(2,3)40-27(36)35(28(37)41-30(4,5)6)26-34-31(24-15-22(32)12-13-25(24)33)19-39-23(14-21(31)18-42-26)17-38-16-20-10-8-7-9-11-20/h7-13,15,21,23H,14,16-19H2,1-6H3/t21-,23+,31-/m0/s1
InChIKeyWBFYMRBUMWGILC-JYTFDMTESA-N
MW665.62 g/mol
LogP7.68
Rot. Bonds5

About tert-butyl N-[(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(phenylmethoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(phenylmethoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 59281226) has the molecular formula C31H38BrFN2O6S and a molecular weight of 665.62 g/mol. Its IUPAC name is tert-butyl N-[(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(phenylmethoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(phenylmethoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID59281226
Molecular FormulaC31H38BrFN2O6S
Molecular Weight665.62 g/mol
Exact Mass664.16
IUPAC Nametert-butyl N-[(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(phenylmethoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1=N[C@@]2(c3cc(Br)ccc3F)CO[C@@H](COCc3ccccc3)C[C@H]2CS1
InChIInChI=1S/C31H38BrFN2O6S/c1-29(2,3)40-27(36)35(28(37)41-30(4,5)6)26-34-31(24-15-22(32)12-13-25(24)33)19-39-23(14-21(31)18-42-26)17-38-16-20-10-8-7-9-11-20/h7-13,15,21,23H,14,16-19H2,1-6H3/t21-,23+,31-/m0/s1
InChIKeyWBFYMRBUMWGILC-JYTFDMTESA-N
XLogP7.68
TPSA86.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.62
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(phenylmethoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(phenylmethoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(phenylmethoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 59281226) is tert-butyl N-[(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(phenylmethoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(phenylmethoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(phenylmethoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1=N[C@@]2(c3cc(Br)ccc3F)CO[C@@H](COCc3ccccc3)C[C@H]2CS1.
What is the InChIKey of tert-butyl N-[(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(phenylmethoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is WBFYMRBUMWGILC-JYTFDMTESA-N. The full InChI is InChI=1S/C31H38BrFN2O6S/c1-29(2,3)40-27(36)35(28(37)41-30(4,5)6)26-34-31(24-15-22(32)12-13-25(24)33)19-39-23(14-21(31)18-42-26)17-38-16-20-10-8-7-9-11-20/h7-13,15,21,23H,14,16-19H2,1-6H3/t21-,23+,31-/m0/s1.
What are the key properties of tert-butyl N-[(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(phenylmethoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(phenylmethoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 665.62 g/mol, XLogP of 7.68, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(phenylmethoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 59281226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).