tert-butyl N-[(1R)-1-[5-(3-bromo-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate

C20H28BrN3O4 — CID 166525655

IUPACtert-butyl N-[(1R)-1-[5-(3-bromo-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate
SMILESCc1c(Br)cccc1-c1nnc([C@@H](COC(C)(C)C)NC(=O)OC(C)(C)C)o1
InChIInChI=1S/C20H28BrN3O4/c1-12-13(9-8-10-14(12)21)16-23-24-17(27-16)15(11-26-19(2,3)4)22-18(25)28-20(5,6)7/h8-10,15H,11H2,1-7H3,(H,22,25)/t15-/m1/s1
InChIKeyHEHZKOHYVVELGP-OAHLLOKOSA-N
MW454.37 g/mol
LogP5.19
Rot. Bonds5

About tert-butyl N-[(1R)-1-[5-(3-bromo-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate

tert-butyl N-[(1R)-1-[5-(3-bromo-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate (PubChem CID 166525655) has the molecular formula C20H28BrN3O4 and a molecular weight of 454.37 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[5-(3-bromo-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-[5-(3-bromo-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate
PubChem CID166525655
Molecular FormulaC20H28BrN3O4
Molecular Weight454.37 g/mol
Exact Mass453.13
IUPAC Nametert-butyl N-[(1R)-1-[5-(3-bromo-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate
SMILESCc1c(Br)cccc1-c1nnc([C@@H](COC(C)(C)C)NC(=O)OC(C)(C)C)o1
InChIInChI=1S/C20H28BrN3O4/c1-12-13(9-8-10-14(12)21)16-23-24-17(27-16)15(11-26-19(2,3)4)22-18(25)28-20(5,6)7/h8-10,15H,11H2,1-7H3,(H,22,25)/t15-/m1/s1
InChIKeyHEHZKOHYVVELGP-OAHLLOKOSA-N
XLogP5.19
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.37
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(1R)-1-[5-(3-bromo-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate with MolForge

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Related Compounds

benzyl N-[(1S)-2-[(2-methylpropan-2-yl)oxy]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]carbamate
CID 11153644
tert-butyl N-[(2S)-1-(3-bromo-2-methylphenyl)-1-oxopropan-2-yl]carbamate
CID 139886108
tert-butyl N-[(1R)-1-(2-bromophenyl)-2-hydroxyethyl]carbamate
CID 151826390
3-bromo-5-[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3,4-oxadiazol-2-yl]benzoic acid;toluene
CID 143127086
tert-butyl N-[1-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-2-(4-chlorophenyl)ethyl]carbamate
CID 175124964
methyl (3S)-3-(2-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 174934082
tert-butyl N-[(1S)-1-(5-amino-1,3,4-oxadiazol-2-yl)-3-methylbutyl]carbamate
CID 139227792
tert-butyl N-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]carbamate
CID 163257034
(3S)-3-(2,6-dimethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 115491993
2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 666348
tert-butyl N-[1-(2-bromo-6-chlorophenyl)ethyl]carbamate
CID 155887557
tert-butyl N-[(1S)-1-(2-bromo-6-fluorophenyl)ethyl]carbamate
CID 162342858

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-[5-(3-bromo-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-[5-(3-bromo-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate (CID 166525655) is tert-butyl N-[(1R)-1-[5-(3-bromo-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-[5-(3-bromo-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-[5-(3-bromo-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate is Cc1c(Br)cccc1-c1nnc([C@@H](COC(C)(C)C)NC(=O)OC(C)(C)C)o1.
What is the InChIKey of tert-butyl N-[(1R)-1-[5-(3-bromo-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate?
The InChIKey is HEHZKOHYVVELGP-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H28BrN3O4/c1-12-13(9-8-10-14(12)21)16-23-24-17(27-16)15(11-26-19(2,3)4)22-18(25)28-20(5,6)7/h8-10,15H,11H2,1-7H3,(H,22,25)/t15-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-[5-(3-bromo-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate?
tert-butyl N-[(1R)-1-[5-(3-bromo-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate has a molecular weight of 454.37 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-[5-(3-bromo-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate is sourced from PubChem (CID 166525655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).