tert-butyl N-[1-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-4-methylpentan-2-yl]carbamate

C20H27BrN2O4 — CID 123459257

IUPACtert-butyl N-[1-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-4-methylpentan-2-yl]carbamate
SMILESCC(C)CC(COc1ccc(Br)cc1-c1ccno1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H27BrN2O4/c1-13(2)10-15(23-19(24)26-20(3,4)5)12-25-17-7-6-14(21)11-16(17)18-8-9-22-27-18/h6-9,11,13,15H,10,12H2,1-5H3,(H,23,24)
InChIKeyYRVKTWYTSXETSB-UHFFFAOYSA-N
MW439.35 g/mol
LogP5.42
Rot. Bonds7

About tert-butyl N-[1-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-4-methylpentan-2-yl]carbamate

tert-butyl N-[1-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-4-methylpentan-2-yl]carbamate (PubChem CID 123459257) has the molecular formula C20H27BrN2O4 and a molecular weight of 439.35 g/mol. Its IUPAC name is tert-butyl N-[1-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-4-methylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-4-methylpentan-2-yl]carbamate
PubChem CID123459257
Molecular FormulaC20H27BrN2O4
Molecular Weight439.35 g/mol
Exact Mass438.12
IUPAC Nametert-butyl N-[1-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-4-methylpentan-2-yl]carbamate
SMILESCC(C)CC(COc1ccc(Br)cc1-c1ccno1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H27BrN2O4/c1-13(2)10-15(23-19(24)26-20(3,4)5)12-25-17-7-6-14(21)11-16(17)18-8-9-22-27-18/h6-9,11,13,15H,10,12H2,1-5H3,(H,23,24)
InChIKeyYRVKTWYTSXETSB-UHFFFAOYSA-N
XLogP5.42
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.35
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-4-methylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-4-methylpentan-2-yl]carbamate (CID 123459257) is tert-butyl N-[1-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-4-methylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-4-methylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-4-methylpentan-2-yl]carbamate is CC(C)CC(COc1ccc(Br)cc1-c1ccno1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-4-methylpentan-2-yl]carbamate?
The InChIKey is YRVKTWYTSXETSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN2O4/c1-13(2)10-15(23-19(24)26-20(3,4)5)12-25-17-7-6-14(21)11-16(17)18-8-9-22-27-18/h6-9,11,13,15H,10,12H2,1-5H3,(H,23,24).
What are the key properties of tert-butyl N-[1-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-4-methylpentan-2-yl]carbamate?
tert-butyl N-[1-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-4-methylpentan-2-yl]carbamate has a molecular weight of 439.35 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-4-methylpentan-2-yl]carbamate is sourced from PubChem (CID 123459257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).