tert-butyl N-[(1S)-2-[(4-bromo-5-methyl-1,2-oxazol-3-yl)oxy]-1-(2-fluorophenyl)ethyl]carbamate

C17H20BrFN2O4 — CID 171592804

IUPACtert-butyl N-[(1S)-2-[(4-bromo-5-methyl-1,2-oxazol-3-yl)oxy]-1-(2-fluorophenyl)ethyl]carbamate
SMILESCc1onc(OC[C@@H](NC(=O)OC(C)(C)C)c2ccccc2F)c1Br
InChIInChI=1S/C17H20BrFN2O4/c1-10-14(18)15(21-25-10)23-9-13(11-7-5-6-8-12(11)19)20-16(22)24-17(2,3)4/h5-8,13H,9H2,1-4H3,(H,20,22)/t13-/m1/s1
InChIKeyBEICYUANAFKBBG-CYBMUJFWSA-N
MW415.26 g/mol
LogP4.53
Rot. Bonds5

About tert-butyl N-[(1S)-2-[(4-bromo-5-methyl-1,2-oxazol-3-yl)oxy]-1-(2-fluorophenyl)ethyl]carbamate

tert-butyl N-[(1S)-2-[(4-bromo-5-methyl-1,2-oxazol-3-yl)oxy]-1-(2-fluorophenyl)ethyl]carbamate (PubChem CID 171592804) has the molecular formula C17H20BrFN2O4 and a molecular weight of 415.26 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(4-bromo-5-methyl-1,2-oxazol-3-yl)oxy]-1-(2-fluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[(4-bromo-5-methyl-1,2-oxazol-3-yl)oxy]-1-(2-fluorophenyl)ethyl]carbamate
PubChem CID171592804
Molecular FormulaC17H20BrFN2O4
Molecular Weight415.26 g/mol
Exact Mass414.06
IUPAC Nametert-butyl N-[(1S)-2-[(4-bromo-5-methyl-1,2-oxazol-3-yl)oxy]-1-(2-fluorophenyl)ethyl]carbamate
SMILESCc1onc(OC[C@@H](NC(=O)OC(C)(C)C)c2ccccc2F)c1Br
InChIInChI=1S/C17H20BrFN2O4/c1-10-14(18)15(21-25-10)23-9-13(11-7-5-6-8-12(11)19)20-16(22)24-17(2,3)4/h5-8,13H,9H2,1-4H3,(H,20,22)/t13-/m1/s1
InChIKeyBEICYUANAFKBBG-CYBMUJFWSA-N
XLogP4.53
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.26
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(1S)-2-[(4-bromo-5-methyl-1,2-oxazol-3-yl)oxy]-1-(2-fluorophenyl)ethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1S)-1-(2-fluorophenyl)-2-hydroxyethyl]carbamate
CID 86328737
tert-butyl N-[1-(2-fluorophenyl)-2-nitroethyl]carbamate
CID 174569642
methyl (2S)-2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 90119449
tert-butyl N-[4-[1-(2-fluorophenyl)ethylamino]butan-2-yl]carbamate
CID 103901716
(2R,3R)-3-(2-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 40787326
tert-butyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2-hydroxyphenyl)ethyl]carbamate
CID 170552704
tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-1-(2-hydroxyphenyl)ethyl]carbamate
CID 171372732
tert-butyl N-[(1R)-1-(2-bromophenyl)-2-hydroxyethyl]carbamate
CID 151826390
tert-butyl N-[(1R)-1-(2-fluoro-5-methylphenyl)-2-hydroxyethyl]carbamate
CID 69109171
(2R,3S)-3-(2-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7176465
(2S,3R)-3-(2-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7176458
methyl (3S)-3-(2-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 174934082

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[(4-bromo-5-methyl-1,2-oxazol-3-yl)oxy]-1-(2-fluorophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[(4-bromo-5-methyl-1,2-oxazol-3-yl)oxy]-1-(2-fluorophenyl)ethyl]carbamate (CID 171592804) is tert-butyl N-[(1S)-2-[(4-bromo-5-methyl-1,2-oxazol-3-yl)oxy]-1-(2-fluorophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[(4-bromo-5-methyl-1,2-oxazol-3-yl)oxy]-1-(2-fluorophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[(4-bromo-5-methyl-1,2-oxazol-3-yl)oxy]-1-(2-fluorophenyl)ethyl]carbamate is Cc1onc(OC[C@@H](NC(=O)OC(C)(C)C)c2ccccc2F)c1Br.
What is the InChIKey of tert-butyl N-[(1S)-2-[(4-bromo-5-methyl-1,2-oxazol-3-yl)oxy]-1-(2-fluorophenyl)ethyl]carbamate?
The InChIKey is BEICYUANAFKBBG-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H20BrFN2O4/c1-10-14(18)15(21-25-10)23-9-13(11-7-5-6-8-12(11)19)20-16(22)24-17(2,3)4/h5-8,13H,9H2,1-4H3,(H,20,22)/t13-/m1/s1.
What are the key properties of tert-butyl N-[(1S)-2-[(4-bromo-5-methyl-1,2-oxazol-3-yl)oxy]-1-(2-fluorophenyl)ethyl]carbamate?
tert-butyl N-[(1S)-2-[(4-bromo-5-methyl-1,2-oxazol-3-yl)oxy]-1-(2-fluorophenyl)ethyl]carbamate has a molecular weight of 415.26 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[(4-bromo-5-methyl-1,2-oxazol-3-yl)oxy]-1-(2-fluorophenyl)ethyl]carbamate is sourced from PubChem (CID 171592804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).