5-[1-(3-bromophenyl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid

C13H13BrN2O4 — CID 107426950

IUPAC5-[1-(3-bromophenyl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESCC(NC(=O)C1CC(C(=O)O)=NO1)c1cccc(Br)c1
InChIInChI=1S/C13H13BrN2O4/c1-7(8-3-2-4-9(14)5-8)15-12(17)11-6-10(13(18)19)16-20-11/h2-5,7,11H,6H2,1H3,(H,15,17)(H,18,19)
InChIKeySRMOJZGPJPLRDN-UHFFFAOYSA-N
MW341.16 g/mol
LogP1.86
Rot. Bonds4

About 5-[1-(3-bromophenyl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid

5-[1-(3-bromophenyl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid (PubChem CID 107426950) has the molecular formula C13H13BrN2O4 and a molecular weight of 341.16 g/mol. Its IUPAC name is 5-[1-(3-bromophenyl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[1-(3-bromophenyl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
PubChem CID107426950
Molecular FormulaC13H13BrN2O4
Molecular Weight341.16 g/mol
Exact Mass340.01
IUPAC Name5-[1-(3-bromophenyl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESCC(NC(=O)C1CC(C(=O)O)=NO1)c1cccc(Br)c1
InChIInChI=1S/C13H13BrN2O4/c1-7(8-3-2-4-9(14)5-8)15-12(17)11-6-10(13(18)19)16-20-11/h2-5,7,11H,6H2,1H3,(H,15,17)(H,18,19)
InChIKeySRMOJZGPJPLRDN-UHFFFAOYSA-N
XLogP1.86
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.16
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[1-(3-chlorophenyl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426929
2-[1-(3-bromophenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 54868050
N-[1-(3-bromophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 43059240
5-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 106283544
2-[1-(3-bromophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 60941223
(1S,6R)-6-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962593
N-[1-(3-bromophenyl)ethyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 64856477
5-(but-3-yn-2-ylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427588
4-amino-N-[(1S)-1-(3-bromophenyl)ethyl]cyclohexane-1-carboxamide
CID 81376555
5-[1-(2H-tetrazol-5-yl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427037
(1R,6S,7R)-N-[(1S)-1-(3-bromophenyl)ethyl]-3-oxabicyclo[4.1.0]heptane-7-carboxamide
CID 166373678
N-[1-(3-bromophenyl)ethyl]-2-methylpropanamide
CID 55029103

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-bromophenyl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[1-(3-bromophenyl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid (CID 107426950) is 5-[1-(3-bromophenyl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[1-(3-bromophenyl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[1-(3-bromophenyl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid is CC(NC(=O)C1CC(C(=O)O)=NO1)c1cccc(Br)c1.
What is the InChIKey of 5-[1-(3-bromophenyl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The InChIKey is SRMOJZGPJPLRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O4/c1-7(8-3-2-4-9(14)5-8)15-12(17)11-6-10(13(18)19)16-20-11/h2-5,7,11H,6H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 5-[1-(3-bromophenyl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
5-[1-(3-bromophenyl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid has a molecular weight of 341.16 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-bromophenyl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 107426950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).