2-[(2-bromophenyl)carbamoyl]-3,3-dimethylbutanoic acid

C13H16BrNO3 — CID 116536665

IUPAC2-[(2-bromophenyl)carbamoyl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)C(=O)Nc1ccccc1Br
InChIInChI=1S/C13H16BrNO3/c1-13(2,3)10(12(17)18)11(16)15-9-7-5-4-6-8(9)14/h4-7,10H,1-3H3,(H,15,16)(H,17,18)
InChIKeyDDHXBTHFMISJMS-UHFFFAOYSA-N
MW314.18 g/mol
LogP3.13
Rot. Bonds3

About 2-[(2-bromophenyl)carbamoyl]-3,3-dimethylbutanoic acid

2-[(2-bromophenyl)carbamoyl]-3,3-dimethylbutanoic acid (PubChem CID 116536665) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 2-[(2-bromophenyl)carbamoyl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(2-bromophenyl)carbamoyl]-3,3-dimethylbutanoic acid
PubChem CID116536665
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name2-[(2-bromophenyl)carbamoyl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)C(=O)Nc1ccccc1Br
InChIInChI=1S/C13H16BrNO3/c1-13(2,3)10(12(17)18)11(16)15-9-7-5-4-6-8(9)14/h4-7,10H,1-3H3,(H,15,16)(H,17,18)
InChIKeyDDHXBTHFMISJMS-UHFFFAOYSA-N
XLogP3.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 53.13
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

(2S)-2-amino-N-(2-bromophenyl)-3,3-dimethylbutanamide
CID 61148878
2-[(3-fluoro-2-methylphenyl)carbamoyl]-3,3-dimethylbutanoic acid
CID 116536988
2-[(5-bromo-2-iodophenyl)carbamoyl]-3,3-dimethylbutanoic acid
CID 114261245
(2S)-2-amino-N-(2-bromophenyl)propanamide
CID 22690580
2-[(2-bromophenyl)carbamoylamino]-2-methylpropanoic acid
CID 61266140
N-(2-bromophenyl)-2-(dimethylamino)-2-phenylacetamide
CID 110425843
3,3-dimethyl-2-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)butanoic acid
CID 116536577
2-[[(2-bromophenyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid
CID 107473882
(2-bromophenyl)carbamic acid
CID 15021878
2-[(4-bromo-3-chlorophenyl)carbamoyl]-3,3-dimethylbutanoic acid
CID 107615349
N-(2-bromophenyl)-2-propylpentanamide
CID 115532233
2-amino-N-(2-bromophenyl)butanamide
CID 43649425

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)carbamoyl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(2-bromophenyl)carbamoyl]-3,3-dimethylbutanoic acid (CID 116536665) is 2-[(2-bromophenyl)carbamoyl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(2-bromophenyl)carbamoyl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(2-bromophenyl)carbamoyl]-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)C(=O)Nc1ccccc1Br.
What is the InChIKey of 2-[(2-bromophenyl)carbamoyl]-3,3-dimethylbutanoic acid?
The InChIKey is DDHXBTHFMISJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-13(2,3)10(12(17)18)11(16)15-9-7-5-4-6-8(9)14/h4-7,10H,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(2-bromophenyl)carbamoyl]-3,3-dimethylbutanoic acid?
2-[(2-bromophenyl)carbamoyl]-3,3-dimethylbutanoic acid has a molecular weight of 314.18 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)carbamoyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 116536665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).