tert-butyl N-[(4S)-4-(5-bromo-2-fluorophenyl)-4-(2,2,2-trifluoroethoxymethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate

C18H21BrF4N2O4 — CID 135140590

IUPACtert-butyl N-[(4S)-4-(5-bromo-2-fluorophenyl)-4-(2,2,2-trifluoroethoxymethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@](COCC(F)(F)F)(c2cc(Br)ccc2F)CCO1
InChIInChI=1S/C18H21BrF4N2O4/c1-16(2,3)29-15(26)24-14-25-17(6-7-28-14,9-27-10-18(21,22)23)12-8-11(19)4-5-13(12)20/h4-5,8H,6-7,9-10H2,1-3H3,(H,24,25,26)/t17-/m1/s1
InChIKeyLIYYEQHXVWPHSB-QGZVFWFLSA-N
MW485.27 g/mol
LogP4.66
Rot. Bonds4

About tert-butyl N-[(4S)-4-(5-bromo-2-fluorophenyl)-4-(2,2,2-trifluoroethoxymethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate

tert-butyl N-[(4S)-4-(5-bromo-2-fluorophenyl)-4-(2,2,2-trifluoroethoxymethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate (PubChem CID 135140590) has the molecular formula C18H21BrF4N2O4 and a molecular weight of 485.27 g/mol. Its IUPAC name is tert-butyl N-[(4S)-4-(5-bromo-2-fluorophenyl)-4-(2,2,2-trifluoroethoxymethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S)-4-(5-bromo-2-fluorophenyl)-4-(2,2,2-trifluoroethoxymethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate
PubChem CID135140590
Molecular FormulaC18H21BrF4N2O4
Molecular Weight485.27 g/mol
Exact Mass484.06
IUPAC Nametert-butyl N-[(4S)-4-(5-bromo-2-fluorophenyl)-4-(2,2,2-trifluoroethoxymethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@](COCC(F)(F)F)(c2cc(Br)ccc2F)CCO1
InChIInChI=1S/C18H21BrF4N2O4/c1-16(2,3)29-15(26)24-14-25-17(6-7-28-14,9-27-10-18(21,22)23)12-8-11(19)4-5-13(12)20/h4-5,8H,6-7,9-10H2,1-3H3,(H,24,25,26)/t17-/m1/s1
InChIKeyLIYYEQHXVWPHSB-QGZVFWFLSA-N
XLogP4.66
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.27
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-oxazol-2-yl]carbamate
CID 125499635
tert-butyl N-[(3R,6R)-3-(5-bromo-2-fluorophenyl)-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]carbamate
CID 135139372
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-[(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-[4-(5-bromo-2-fluoro-3-pyridinyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate
CID 123945348
tert-butyl N-[5,5-difluoro-4-[2-fluoro-5-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]-4-methyl-6H-1,3-oxazin-2-yl]carbamate
CID 87318776
tert-butyl N-(4-bromo-2-fluorophenyl)carbamate
CID 22736228
tert-butyl N-[(5R)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]carbamate
CID 66665357
[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-(2,2,2-trifluoroethoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-tert-butylcarbamic acid
CID 118866564
[4-ethyl-4-(2-fluoro-5-nitrophenyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid
CID 121468464
tert-butyl N-[(4aS,11bS)-10-bromo-11b-methyl-4,4a,5,6-tetrahydro-[1]benzoxepino[5,4-d][1,3]thiazin-2-yl]carbamate
CID 71084823
tert-butyl N-[(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(4-fluorophenyl)-3-methyl-4-oxo-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-2-yl]carbamate
CID 121372458

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S)-4-(5-bromo-2-fluorophenyl)-4-(2,2,2-trifluoroethoxymethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate?
The IUPAC name of 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) is tert-butyl N-[(4S)-4-(5-bromo-2-fluorophenyl)-4-(2,2,2-trifluoroethoxymethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S)-4-(5-bromo-2-fluorophenyl)-4-(2,2,2-trifluoroethoxymethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4S)-4-(5-bromo-2-fluorophenyl)-4-(2,2,2-trifluoroethoxymethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate is CC(C)(C)OC(=O)NC1=N[C@](COCC(F)(F)F)(c2cc(Br)ccc2F)CCO1.
What is the InChIKey of tert-butyl N-[(4S)-4-(5-bromo-2-fluorophenyl)-4-(2,2,2-trifluoroethoxymethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate?
The InChIKey is LIYYEQHXVWPHSB-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H21BrF4N2O4/c1-16(2,3)29-15(26)24-14-25-17(6-7-28-14,9-27-10-18(21,22)23)12-8-11(19)4-5-13(12)20/h4-5,8H,6-7,9-10H2,1-3H3,(H,24,25,26)/t17-/m1/s1.
What are the key properties of tert-butyl N-[(4S)-4-(5-bromo-2-fluorophenyl)-4-(2,2,2-trifluoroethoxymethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate?
tert-butyl N-[(4S)-4-(5-bromo-2-fluorophenyl)-4-(2,2,2-trifluoroethoxymethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate has a molecular weight of 485.27 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S)-4-(5-bromo-2-fluorophenyl)-4-(2,2,2-trifluoroethoxymethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate is sourced from PubChem (CID 135140590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).