4-(4-bromophenoxy)-2-(cyclopropylcarbamoyl)-2-methylbutanoic acid

C15H18BrNO4 — CID 114900440

IUPAC4-(4-bromophenoxy)-2-(cyclopropylcarbamoyl)-2-methylbutanoic acid
SMILESCC(CCOc1ccc(Br)cc1)(C(=O)O)C(=O)NC1CC1
InChIInChI=1S/C15H18BrNO4/c1-15(14(19)20,13(18)17-11-4-5-11)8-9-21-12-6-2-10(16)3-7-12/h2-3,6-7,11H,4-5,8-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyUODXLGIOKZANKG-UHFFFAOYSA-N
MW356.22 g/mol
LogP2.59
Rot. Bonds7

About 4-(4-bromophenoxy)-2-(cyclopropylcarbamoyl)-2-methylbutanoic acid

4-(4-bromophenoxy)-2-(cyclopropylcarbamoyl)-2-methylbutanoic acid (PubChem CID 114900440) has the molecular formula C15H18BrNO4 and a molecular weight of 356.22 g/mol. Its IUPAC name is 4-(4-bromophenoxy)-2-(cyclopropylcarbamoyl)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-(4-bromophenoxy)-2-(cyclopropylcarbamoyl)-2-methylbutanoic acid
PubChem CID114900440
Molecular FormulaC15H18BrNO4
Molecular Weight356.22 g/mol
Exact Mass355.04
IUPAC Name4-(4-bromophenoxy)-2-(cyclopropylcarbamoyl)-2-methylbutanoic acid
SMILESCC(CCOc1ccc(Br)cc1)(C(=O)O)C(=O)NC1CC1
InChIInChI=1S/C15H18BrNO4/c1-15(14(19)20,13(18)17-11-4-5-11)8-9-21-12-6-2-10(16)3-7-12/h2-3,6-7,11H,4-5,8-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyUODXLGIOKZANKG-UHFFFAOYSA-N
XLogP2.59
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclopropylcarbamoyl)-2-methyl-4-propoxybutanoic acid
CID 106460149
2-(cyclopropylcarbamoyl)-2-methylpentanoic acid
CID 114900437
2-[(5-bromo-2-fluorophenyl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid
CID 114900344
1-[2-(4-bromophenoxy)ethyl]-3-cyclohexylurea
CID 47467269
2-(cyclopropylcarbamoyl)-2-methylundecanoic acid
CID 114900288
3-(4-tert-butylphenoxy)-N-cyclopropylpropanamide
CID 60631425
N-cyclopropyl-N'-(4-ethoxyphenyl)-2,2-dimethylpropanediamide
CID 108957501
2-(4-bromophenoxy)-N-piperidin-4-ylacetamide
CID 119386339
N-(4-bromophenyl)-N'-cyclohexyl-2,2-dimethylpropanediamide
CID 108959030
2-(cyclopropylcarbamoyl)-4-hydroxy-2,4-dimethylpentanoic acid
CID 114900486
4-[2-(4-bromophenoxy)ethoxy]benzoic acid
CID 20984535
(2R)-2-[2-(4-bromophenoxy)ethyl-methylamino]-N-cyclohexylpropanamide
CID 25494848

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenoxy)-2-(cyclopropylcarbamoyl)-2-methylbutanoic acid?
The IUPAC name of 4-(4-bromophenoxy)-2-(cyclopropylcarbamoyl)-2-methylbutanoic acid (CID 114900440) is 4-(4-bromophenoxy)-2-(cyclopropylcarbamoyl)-2-methylbutanoic acid.
What is the SMILES notation for 4-(4-bromophenoxy)-2-(cyclopropylcarbamoyl)-2-methylbutanoic acid?
The canonical SMILES for 4-(4-bromophenoxy)-2-(cyclopropylcarbamoyl)-2-methylbutanoic acid is CC(CCOc1ccc(Br)cc1)(C(=O)O)C(=O)NC1CC1.
What is the InChIKey of 4-(4-bromophenoxy)-2-(cyclopropylcarbamoyl)-2-methylbutanoic acid?
The InChIKey is UODXLGIOKZANKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO4/c1-15(14(19)20,13(18)17-11-4-5-11)8-9-21-12-6-2-10(16)3-7-12/h2-3,6-7,11H,4-5,8-9H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 4-(4-bromophenoxy)-2-(cyclopropylcarbamoyl)-2-methylbutanoic acid?
4-(4-bromophenoxy)-2-(cyclopropylcarbamoyl)-2-methylbutanoic acid has a molecular weight of 356.22 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenoxy)-2-(cyclopropylcarbamoyl)-2-methylbutanoic acid is sourced from PubChem (CID 114900440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).