tert-butyl N-[(3R,6R)-3-(5-bromo-2-fluorophenyl)-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]carbamate

C18H21BrF4N2O3 — CID 135139372

IUPACtert-butyl N-[(3R,6R)-3-(5-bromo-2-fluorophenyl)-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@](C)(c2cc(Br)ccc2F)CO[C@@]1(C)C(F)(F)F
InChIInChI=1S/C18H21BrF4N2O3/c1-15(2,3)28-14(26)24-13-17(5,18(21,22)23)27-9-16(4,25-13)11-8-10(19)6-7-12(11)20/h6-8H,9H2,1-5H3,(H,24,25,26)/t16-,17+/m0/s1
InChIKeyDQNDHXHALMMHRO-DLBZAZTESA-N
MW469.27 g/mol
LogP5.08
Rot. Bonds1

About tert-butyl N-[(3R,6R)-3-(5-bromo-2-fluorophenyl)-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]carbamate

tert-butyl N-[(3R,6R)-3-(5-bromo-2-fluorophenyl)-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]carbamate (PubChem CID 135139372) has the molecular formula C18H21BrF4N2O3 and a molecular weight of 469.27 g/mol. Its IUPAC name is tert-butyl N-[(3R,6R)-3-(5-bromo-2-fluorophenyl)-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,6R)-3-(5-bromo-2-fluorophenyl)-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]carbamate
PubChem CID135139372
Molecular FormulaC18H21BrF4N2O3
Molecular Weight469.27 g/mol
Exact Mass468.07
IUPAC Nametert-butyl N-[(3R,6R)-3-(5-bromo-2-fluorophenyl)-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@](C)(c2cc(Br)ccc2F)CO[C@@]1(C)C(F)(F)F
InChIInChI=1S/C18H21BrF4N2O3/c1-15(2,3)28-14(26)24-13-17(5,18(21,22)23)27-9-16(4,25-13)11-8-10(19)6-7-12(11)20/h6-8H,9H2,1-5H3,(H,24,25,26)/t16-,17+/m0/s1
InChIKeyDQNDHXHALMMHRO-DLBZAZTESA-N
XLogP5.08
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.27
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-2H-1,4-thiazin-5-yl]carbamate
CID 118672491
tert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-oxazol-2-yl]carbamate
CID 125499635
tert-butyl N-[(5R)-5-(5-amino-2-fluorophenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate
CID 129388884
tert-butyl N-[(5S)-5-(5-amino-2-fluorophenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate
CID 129388885
tert-butyl N-[(4aS,7aS)-7a-(5-bromo-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate
CID 135137348
tert-butyl N-[(7R)-7-(5-amino-2-fluorophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate
CID 86715817
tert-butyl N-[(3R)-3-(2-bromo-5-fluoro-4-pyridinyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate
CID 86715844
tert-butyl N-(4-bromo-2-fluorophenyl)carbamate
CID 22736228
tert-butyl N-[(4S)-4-(5-bromo-2-fluorophenyl)-4-(2,2,2-trifluoroethoxymethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate
CID 135140590
tert-butyl N-[(1S,3R)-3-[2-fluoro-5-(2-trimethylsilylethynyl)phenyl]-3,6,6-trimethyl-1-oxo-1-(2,2,2-trifluoroethylimino)-2H-1,4-thiazin-5-yl]carbamate
CID 140846086
tert-butyl N-[(1S,5S)-5-(2-fluoro-5-iodophenyl)-2,2,5-trimethyl-1-oxo-1-(2,2,2-trifluoroethylimino)-6,7-dihydro-1,4-thiazepin-3-yl]carbamate
CID 155155883
tert-butyl N-[(3R,6S)-3-(5-bromo-2-fluoro-3-pyridinyl)-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate
CID 129064733

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,6R)-3-(5-bromo-2-fluorophenyl)-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,6R)-3-(5-bromo-2-fluorophenyl)-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]carbamate (CID 135139372) is tert-butyl N-[(3R,6R)-3-(5-bromo-2-fluorophenyl)-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,6R)-3-(5-bromo-2-fluorophenyl)-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,6R)-3-(5-bromo-2-fluorophenyl)-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]carbamate is CC(C)(C)OC(=O)NC1=N[C@](C)(c2cc(Br)ccc2F)CO[C@@]1(C)C(F)(F)F.
What is the InChIKey of tert-butyl N-[(3R,6R)-3-(5-bromo-2-fluorophenyl)-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]carbamate?
The InChIKey is DQNDHXHALMMHRO-DLBZAZTESA-N. The full InChI is InChI=1S/C18H21BrF4N2O3/c1-15(2,3)28-14(26)24-13-17(5,18(21,22)23)27-9-16(4,25-13)11-8-10(19)6-7-12(11)20/h6-8H,9H2,1-5H3,(H,24,25,26)/t16-,17+/m0/s1.
What are the key properties of tert-butyl N-[(3R,6R)-3-(5-bromo-2-fluorophenyl)-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]carbamate?
tert-butyl N-[(3R,6R)-3-(5-bromo-2-fluorophenyl)-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]carbamate has a molecular weight of 469.27 g/mol, XLogP of 5.08, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,6R)-3-(5-bromo-2-fluorophenyl)-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]carbamate is sourced from PubChem (CID 135139372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).