[(1R)-1-phenylethyl] N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate

C19H17BrN2O3 — CID 66660383

IUPAC[(1R)-1-phenylethyl] N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
SMILESCc1noc(-c2ccc(Br)cc2)c1NC(=O)O[C@H](C)c1ccccc1
InChIInChI=1S/C19H17BrN2O3/c1-12-17(18(25-22-12)15-8-10-16(20)11-9-15)21-19(23)24-13(2)14-6-4-3-5-7-14/h3-11,13H,1-2H3,(H,21,23)/t13-/m1/s1
InChIKeyYIZLYJGOEIDGMD-CYBMUJFWSA-N
MW401.26 g/mol
LogP5.72
Rot. Bonds4

About [(1R)-1-phenylethyl] N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate

[(1R)-1-phenylethyl] N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate (PubChem CID 66660383) has the molecular formula C19H17BrN2O3 and a molecular weight of 401.26 g/mol. Its IUPAC name is [(1R)-1-phenylethyl] N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-phenylethyl] N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
PubChem CID66660383
Molecular FormulaC19H17BrN2O3
Molecular Weight401.26 g/mol
Exact Mass400.04
IUPAC Name[(1R)-1-phenylethyl] N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
SMILESCc1noc(-c2ccc(Br)cc2)c1NC(=O)O[C@H](C)c1ccccc1
InChIInChI=1S/C19H17BrN2O3/c1-12-17(18(25-22-12)15-8-10-16(20)11-9-15)21-19(23)24-13(2)14-6-4-3-5-7-14/h3-11,13H,1-2H3,(H,21,23)/t13-/m1/s1
InChIKeyYIZLYJGOEIDGMD-CYBMUJFWSA-N
XLogP5.72
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.26
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-phenylethyl] N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-phenylethyl] N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate (CID 66660383) is [(1R)-1-phenylethyl] N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-phenylethyl] N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-phenylethyl] N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate is Cc1noc(-c2ccc(Br)cc2)c1NC(=O)O[C@H](C)c1ccccc1.
What is the InChIKey of [(1R)-1-phenylethyl] N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate?
The InChIKey is YIZLYJGOEIDGMD-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H17BrN2O3/c1-12-17(18(25-22-12)15-8-10-16(20)11-9-15)21-19(23)24-13(2)14-6-4-3-5-7-14/h3-11,13H,1-2H3,(H,21,23)/t13-/m1/s1.
What are the key properties of [(1R)-1-phenylethyl] N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate?
[(1R)-1-phenylethyl] N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate has a molecular weight of 401.26 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-phenylethyl] N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate is sourced from PubChem (CID 66660383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).