tert-butyl N-(4-bromo-1,3-benzoxazol-2-yl)carbamate

C12H13BrN2O3 — CID 163409910

IUPACtert-butyl N-(4-bromo-1,3-benzoxazol-2-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1nc2c(Br)cccc2o1
InChIInChI=1S/C12H13BrN2O3/c1-12(2,3)18-11(16)15-10-14-9-7(13)5-4-6-8(9)17-10/h4-6H,1-3H3,(H,14,15,16)
InChIKeyQFNRIKLZXDVIAP-UHFFFAOYSA-N
MW313.15 g/mol
LogP3.94
Rot. Bonds1

About tert-butyl N-(4-bromo-1,3-benzoxazol-2-yl)carbamate

tert-butyl N-(4-bromo-1,3-benzoxazol-2-yl)carbamate (PubChem CID 163409910) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is tert-butyl N-(4-bromo-1,3-benzoxazol-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-bromo-1,3-benzoxazol-2-yl)carbamate
PubChem CID163409910
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Nametert-butyl N-(4-bromo-1,3-benzoxazol-2-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1nc2c(Br)cccc2o1
InChIInChI=1S/C12H13BrN2O3/c1-12(2,3)18-11(16)15-10-14-9-7(13)5-4-6-8(9)17-10/h4-6H,1-3H3,(H,14,15,16)
InChIKeyQFNRIKLZXDVIAP-UHFFFAOYSA-N
XLogP3.94
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(5-bromo-[1,3]oxazolo[4,5-b]pyridin-2-yl)carbamate
CID 126700782
tert-butyl N-(4-bromo-1-benzofuran-2-yl)carbamate
CID 163391721
tert-butyl N-[5-[(3-bromophenyl)methyl]-4-(trifluoromethyl)-1,3-oxazol-2-yl]carbamate
CID 153419377
tert-butyl N-([1,3]thiazolo[5,4-g][1,3]benzoxazol-2-yl)carbamate
CID 146371427
2-[3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
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tert-butyl N-(5-bromo-6-methoxy-2-pyridinyl)carbamate
CID 156516754
tert-butyl N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]carbamate
CID 57334481
tert-butyl N-(2,6-dibromo-4-pyridinyl)carbamate
CID 121232345
tert-butyl N-(6-bromo-2-methyl-3-pyridinyl)carbamate
CID 75487739
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-oxazol-5-yl] hydrogen carbonate
CID 89497332
tert-butyl N-[(1S)-1-(6-bromo-2-pyridinyl)ethyl]carbamate
CID 177202082
tert-butyl N-[2-[(5-bromo-1,3-benzoxazol-2-yl)amino]ethyl]carbamate
CID 162755847

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-bromo-1,3-benzoxazol-2-yl)carbamate?
The IUPAC name of tert-butyl N-(4-bromo-1,3-benzoxazol-2-yl)carbamate (CID 163409910) is tert-butyl N-(4-bromo-1,3-benzoxazol-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(4-bromo-1,3-benzoxazol-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(4-bromo-1,3-benzoxazol-2-yl)carbamate is CC(C)(C)OC(=O)Nc1nc2c(Br)cccc2o1.
What is the InChIKey of tert-butyl N-(4-bromo-1,3-benzoxazol-2-yl)carbamate?
The InChIKey is QFNRIKLZXDVIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3/c1-12(2,3)18-11(16)15-10-14-9-7(13)5-4-6-8(9)17-10/h4-6H,1-3H3,(H,14,15,16).
What are the key properties of tert-butyl N-(4-bromo-1,3-benzoxazol-2-yl)carbamate?
tert-butyl N-(4-bromo-1,3-benzoxazol-2-yl)carbamate has a molecular weight of 313.15 g/mol, XLogP of 3.94, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-bromo-1,3-benzoxazol-2-yl)carbamate is sourced from PubChem (CID 163409910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).