3-(4-bromophenyl)-2-carbamoyl-2-methylbutanoic acid

C12H14BrNO3 — CID 114899872

IUPAC3-(4-bromophenyl)-2-carbamoyl-2-methylbutanoic acid
SMILESCC(c1ccc(Br)cc1)C(C)(C(N)=O)C(=O)O
InChIInChI=1S/C12H14BrNO3/c1-7(8-3-5-9(13)6-4-8)12(2,10(14)15)11(16)17/h3-7H,1-2H3,(H2,14,15)(H,16,17)
InChIKeySOEGSCQSLIFIGR-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.13
Rot. Bonds4

About 3-(4-bromophenyl)-2-carbamoyl-2-methylbutanoic acid

3-(4-bromophenyl)-2-carbamoyl-2-methylbutanoic acid (PubChem CID 114899872) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-carbamoyl-2-methylbutanoic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-carbamoyl-2-methylbutanoic acid
PubChem CID114899872
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name3-(4-bromophenyl)-2-carbamoyl-2-methylbutanoic acid
SMILESCC(c1ccc(Br)cc1)C(C)(C(N)=O)C(=O)O
InChIInChI=1S/C12H14BrNO3/c1-7(8-3-5-9(13)6-4-8)12(2,10(14)15)11(16)17/h3-7H,1-2H3,(H2,14,15)(H,16,17)
InChIKeySOEGSCQSLIFIGR-UHFFFAOYSA-N
XLogP2.13
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 4-amino-2-[(1R)-1-(4-bromophenyl)ethyl]-2-methyl-4-oxobutanoate
CID 126577006
2-(4-bromophenyl)-3,3-dimethylbutanoic acid
CID 67987841
[(2S)-2-(4-bromophenyl)propyl] carbamate
CID 175558973
2-amino-2-(4-bromophenyl)acetamide;ethane
CID 163255777
3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 113436567
2,2-bis(1-phenylethyl)propanediamide
CID 118221756
tert-butyl 2-amino-2-(4-bromophenyl)acetate
CID 90487455
ditert-butyl 2-(4-bromophenyl)propanedioate
CID 57352041
4-(4-bromophenyl)-4-(dimethylamino)-2,2-dimethylbutanoic acid
CID 116908313
2-(4-bromophenyl)-2-sulfanylacetamide
CID 173431323
4-(4-bromophenyl)-2-oxopentanamide
CID 59163793
3-(4-bromophenyl)butan-2-yl carbamate
CID 140617164

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-carbamoyl-2-methylbutanoic acid?
The IUPAC name of 3-(4-bromophenyl)-2-carbamoyl-2-methylbutanoic acid (CID 114899872) is 3-(4-bromophenyl)-2-carbamoyl-2-methylbutanoic acid.
What is the SMILES notation for 3-(4-bromophenyl)-2-carbamoyl-2-methylbutanoic acid?
The canonical SMILES for 3-(4-bromophenyl)-2-carbamoyl-2-methylbutanoic acid is CC(c1ccc(Br)cc1)C(C)(C(N)=O)C(=O)O.
What is the InChIKey of 3-(4-bromophenyl)-2-carbamoyl-2-methylbutanoic acid?
The InChIKey is SOEGSCQSLIFIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-7(8-3-5-9(13)6-4-8)12(2,10(14)15)11(16)17/h3-7H,1-2H3,(H2,14,15)(H,16,17).
What are the key properties of 3-(4-bromophenyl)-2-carbamoyl-2-methylbutanoic acid?
3-(4-bromophenyl)-2-carbamoyl-2-methylbutanoic acid has a molecular weight of 300.15 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-carbamoyl-2-methylbutanoic acid is sourced from PubChem (CID 114899872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).