tert-butyl 2-[(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]acetate

C20H24BrF2NO3S — CID 58406130

IUPACtert-butyl 2-[(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]acetate
SMILESCC(C)(C)OC(=O)CC1=N[C@@]2(c3cc(Br)ccc3F)CO[C@@H](CF)C[C@H]2CS1
InChIInChI=1S/C20H24BrF2NO3S/c1-19(2,3)27-18(25)8-17-24-20(15-7-13(21)4-5-16(15)23)11-26-14(9-22)6-12(20)10-28-17/h4-5,7,12,14H,6,8-11H2,1-3H3/t12-,14+,20-/m0/s1
InChIKeyMUXNKEZMSHYHII-HKMRUAMVSA-N
MW476.38 g/mol
LogP5.04
Rot. Bonds4

About tert-butyl 2-[(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]acetate

tert-butyl 2-[(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]acetate (PubChem CID 58406130) has the molecular formula C20H24BrF2NO3S and a molecular weight of 476.38 g/mol. Its IUPAC name is tert-butyl 2-[(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]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(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]acetate
PubChem CID58406130
Molecular FormulaC20H24BrF2NO3S
Molecular Weight476.38 g/mol
Exact Mass475.06
IUPAC Nametert-butyl 2-[(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]acetate
SMILESCC(C)(C)OC(=O)CC1=N[C@@]2(c3cc(Br)ccc3F)CO[C@@H](CF)C[C@H]2CS1
InChIInChI=1S/C20H24BrF2NO3S/c1-19(2,3)27-18(25)8-17-24-20(15-7-13(21)4-5-16(15)23)11-26-14(9-22)6-12(20)10-28-17/h4-5,7,12,14H,6,8-11H2,1-3H3/t12-,14+,20-/m0/s1
InChIKeyMUXNKEZMSHYHII-HKMRUAMVSA-N
XLogP5.04
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.38
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[(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]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(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]acetate?
The IUPAC name of tert-butyl 2-[(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]acetate (CID 58406130) is tert-butyl 2-[(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]acetate.
What is the SMILES notation for tert-butyl 2-[(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]acetate?
The canonical SMILES for tert-butyl 2-[(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]acetate is CC(C)(C)OC(=O)CC1=N[C@@]2(c3cc(Br)ccc3F)CO[C@@H](CF)C[C@H]2CS1.
What is the InChIKey of tert-butyl 2-[(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]acetate?
The InChIKey is MUXNKEZMSHYHII-HKMRUAMVSA-N. The full InChI is InChI=1S/C20H24BrF2NO3S/c1-19(2,3)27-18(25)8-17-24-20(15-7-13(21)4-5-16(15)23)11-26-14(9-22)6-12(20)10-28-17/h4-5,7,12,14H,6,8-11H2,1-3H3/t12-,14+,20-/m0/s1.
What are the key properties of tert-butyl 2-[(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]acetate?
tert-butyl 2-[(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]acetate has a molecular weight of 476.38 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(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]acetate is sourced from PubChem (CID 58406130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).