tert-butyl N-[4-(4-bromophenyl)-1,2-oxazol-3-yl]carbamate

C14H15BrN2O3 — CID 154878838

IUPACtert-butyl N-[4-(4-bromophenyl)-1,2-oxazol-3-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nocc1-c1ccc(Br)cc1
InChIInChI=1S/C14H15BrN2O3/c1-14(2,3)20-13(18)16-12-11(8-19-17-12)9-4-6-10(15)7-5-9/h4-8H,1-3H3,(H,16,17,18)
InChIKeyYPTZBNNVYZZTMQ-UHFFFAOYSA-N
MW339.19 g/mol
LogP4.45
Rot. Bonds2

About tert-butyl N-[4-(4-bromophenyl)-1,2-oxazol-3-yl]carbamate

tert-butyl N-[4-(4-bromophenyl)-1,2-oxazol-3-yl]carbamate (PubChem CID 154878838) has the molecular formula C14H15BrN2O3 and a molecular weight of 339.19 g/mol. Its IUPAC name is tert-butyl N-[4-(4-bromophenyl)-1,2-oxazol-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(4-bromophenyl)-1,2-oxazol-3-yl]carbamate
PubChem CID154878838
Molecular FormulaC14H15BrN2O3
Molecular Weight339.19 g/mol
Exact Mass338.03
IUPAC Nametert-butyl N-[4-(4-bromophenyl)-1,2-oxazol-3-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nocc1-c1ccc(Br)cc1
InChIInChI=1S/C14H15BrN2O3/c1-14(2,3)20-13(18)16-12-11(8-19-17-12)9-4-6-10(15)7-5-9/h4-8H,1-3H3,(H,16,17,18)
InChIKeyYPTZBNNVYZZTMQ-UHFFFAOYSA-N
XLogP4.45
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4-bromophenyl)-1,2-oxazol-3-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(4-bromophenyl)-1,2-oxazol-3-yl]carbamate (CID 154878838) is tert-butyl N-[4-(4-bromophenyl)-1,2-oxazol-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(4-bromophenyl)-1,2-oxazol-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(4-bromophenyl)-1,2-oxazol-3-yl]carbamate is CC(C)(C)OC(=O)Nc1nocc1-c1ccc(Br)cc1.
What is the InChIKey of tert-butyl N-[4-(4-bromophenyl)-1,2-oxazol-3-yl]carbamate?
The InChIKey is YPTZBNNVYZZTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3/c1-14(2,3)20-13(18)16-12-11(8-19-17-12)9-4-6-10(15)7-5-9/h4-8H,1-3H3,(H,16,17,18).
What are the key properties of tert-butyl N-[4-(4-bromophenyl)-1,2-oxazol-3-yl]carbamate?
tert-butyl N-[4-(4-bromophenyl)-1,2-oxazol-3-yl]carbamate has a molecular weight of 339.19 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(4-bromophenyl)-1,2-oxazol-3-yl]carbamate is sourced from PubChem (CID 154878838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).