tert-butyl N-[2-[(5-bromo-7-methyl-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate

C15H19BrN2O4 — CID 18696102

IUPACtert-butyl N-[2-[(5-bromo-7-methyl-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate
SMILESCc1cc(Br)cc2c(OCCNC(=O)OC(C)(C)C)noc12
InChIInChI=1S/C15H19BrN2O4/c1-9-7-10(16)8-11-12(9)22-18-13(11)20-6-5-17-14(19)21-15(2,3)4/h7-8H,5-6H2,1-4H3,(H,17,19)
InChIKeyDSCANFOHZNZVMR-UHFFFAOYSA-N
MW371.23 g/mol
LogP3.80
Rot. Bonds4

About tert-butyl N-[2-[(5-bromo-7-methyl-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate

tert-butyl N-[2-[(5-bromo-7-methyl-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate (PubChem CID 18696102) has the molecular formula C15H19BrN2O4 and a molecular weight of 371.23 g/mol. Its IUPAC name is tert-butyl N-[2-[(5-bromo-7-methyl-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(5-bromo-7-methyl-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate
PubChem CID18696102
Molecular FormulaC15H19BrN2O4
Molecular Weight371.23 g/mol
Exact Mass370.05
IUPAC Nametert-butyl N-[2-[(5-bromo-7-methyl-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate
SMILESCc1cc(Br)cc2c(OCCNC(=O)OC(C)(C)C)noc12
InChIInChI=1S/C15H19BrN2O4/c1-9-7-10(16)8-11-12(9)22-18-13(11)20-6-5-17-14(19)21-15(2,3)4/h7-8H,5-6H2,1-4H3,(H,17,19)
InChIKeyDSCANFOHZNZVMR-UHFFFAOYSA-N
XLogP3.80
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.23
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-bromo-1,2-benzoxazol-3-one;tert-butyl N-[2-[(5-bromo-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate
CID 157334244
tert-butyl N-[2-[(5-fluoro-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate
CID 15453940
tert-butyl N-[2-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenoxy]ethyl]carbamate
CID 170106812
tert-butyl N-[2-[(4,5-dimethyl-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate;4,5-dimethyl-1,2-benzoxazole;hydrochloride
CID 161068619
tert-butyl N-[2-[(5-nitro-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate
CID 15453945
tert-butyl N-[2-(5-bromo-2-fluorophenoxy)ethyl]carbamate
CID 138986153
tert-butyl N-[2-(3-bromo-5-iodophenoxy)ethyl]carbamate
CID 175686769
3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-phenyl-1,2-oxazole-4-carboxylic acid
CID 19596598
tert-butyl N-[2-(4-bromo-2-formylphenoxy)ethyl]carbamate
CID 126961724
tert-butyl N-[2-[(5-phenyl-1,2-oxazol-3-yl)oxy]ethyl]carbamate
CID 15434960
tert-butyl N-[2-(6-chloropyrimidin-4-yl)oxyethyl]carbamate
CID 175662867
tert-butyl N-[2-[(6-bromo-2-pyridinyl)oxy]ethyl]carbamate
CID 90434725

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(5-bromo-7-methyl-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(5-bromo-7-methyl-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate (CID 18696102) is tert-butyl N-[2-[(5-bromo-7-methyl-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(5-bromo-7-methyl-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(5-bromo-7-methyl-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate is Cc1cc(Br)cc2c(OCCNC(=O)OC(C)(C)C)noc12.
What is the InChIKey of tert-butyl N-[2-[(5-bromo-7-methyl-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate?
The InChIKey is DSCANFOHZNZVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O4/c1-9-7-10(16)8-11-12(9)22-18-13(11)20-6-5-17-14(19)21-15(2,3)4/h7-8H,5-6H2,1-4H3,(H,17,19).
What are the key properties of tert-butyl N-[2-[(5-bromo-7-methyl-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate?
tert-butyl N-[2-[(5-bromo-7-methyl-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate has a molecular weight of 371.23 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(5-bromo-7-methyl-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate is sourced from PubChem (CID 18696102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).