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

C20H19BrN2O4 — CID 66660602

IUPAC[(1R)-1-(4-methoxyphenyl)ethyl] N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
SMILESCOc1ccc([C@@H](C)OC(=O)Nc2c(C)noc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H19BrN2O4/c1-12-18(19(27-23-12)15-4-8-16(21)9-5-15)22-20(24)26-13(2)14-6-10-17(25-3)11-7-14/h4-11,13H,1-3H3,(H,22,24)/t13-/m1/s1
InChIKeyPUHWTSZKJDEJOP-CYBMUJFWSA-N
MW431.29 g/mol
LogP5.73
Rot. Bonds5

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

[(1R)-1-(4-methoxyphenyl)ethyl] N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate (PubChem CID 66660602) has the molecular formula C20H19BrN2O4 and a molecular weight of 431.29 g/mol. Its IUPAC name is [(1R)-1-(4-methoxyphenyl)ethyl] N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(4-methoxyphenyl)ethyl] N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
PubChem CID66660602
Molecular FormulaC20H19BrN2O4
Molecular Weight431.29 g/mol
Exact Mass430.05
IUPAC Name[(1R)-1-(4-methoxyphenyl)ethyl] N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
SMILESCOc1ccc([C@@H](C)OC(=O)Nc2c(C)noc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H19BrN2O4/c1-12-18(19(27-23-12)15-4-8-16(21)9-5-15)22-20(24)26-13(2)14-6-10-17(25-3)11-7-14/h4-11,13H,1-3H3,(H,22,24)/t13-/m1/s1
InChIKeyPUHWTSZKJDEJOP-CYBMUJFWSA-N
XLogP5.73
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.29
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-methyl-4-[[(1S)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]benzoic acid
CID 90427679
1-phenylethyl N-[5-(4-aminophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 123814852
[(1R)-1-cyclobutylethyl] N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 66660618
4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]benzoic acid
CID 67352405
1-pyrazin-2-ylethyl N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 67523584
1-phenylethyl N-[5-[4-(chloromethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 90769298
[(1R)-1-phenylethyl] N-[5-(6-chloro-3-pyridinyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 88993053
1-phenylethyl N-[3-methyl-5-[4-[4-(1-methylcyclopropyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate
CID 166119000
1-phenylethyl N-[3-methyl-5-(3-methylphenyl)-1,2-oxazol-4-yl]carbamate
CID 22279648
[(1R)-1-phenylethyl] N-[3-methyl-5-[4-(4-piperidin-1-ylphenyl)phenyl]-1,2-oxazol-4-yl]carbamate
CID 89449026
2-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]-2-methylpropanoic acid
CID 90310367
1-phenylethyl N-[5-[4-(2,3-dihydro-1H-inden-5-yl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 159784936

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-methoxyphenyl)ethyl] N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-(4-methoxyphenyl)ethyl] N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate (CID 66660602) is [(1R)-1-(4-methoxyphenyl)ethyl] N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-(4-methoxyphenyl)ethyl] N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-(4-methoxyphenyl)ethyl] N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate is COc1ccc([C@@H](C)OC(=O)Nc2c(C)noc2-c2ccc(Br)cc2)cc1.
What is the InChIKey of [(1R)-1-(4-methoxyphenyl)ethyl] N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate?
The InChIKey is PUHWTSZKJDEJOP-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H19BrN2O4/c1-12-18(19(27-23-12)15-4-8-16(21)9-5-15)22-20(24)26-13(2)14-6-10-17(25-3)11-7-14/h4-11,13H,1-3H3,(H,22,24)/t13-/m1/s1.
What are the key properties of [(1R)-1-(4-methoxyphenyl)ethyl] N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate?
[(1R)-1-(4-methoxyphenyl)ethyl] N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate has a molecular weight of 431.29 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-methoxyphenyl)ethyl] N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate is sourced from PubChem (CID 66660602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).