[(4-bromo-2-methoxybenzoyl)amino] 2,2-dimethylpropanoate

C13H16BrNO4 — CID 146273207

IUPAC[(4-bromo-2-methoxybenzoyl)amino] 2,2-dimethylpropanoate
SMILESCOc1cc(Br)ccc1C(=O)NOC(=O)C(C)(C)C
InChIInChI=1S/C13H16BrNO4/c1-13(2,3)12(17)19-15-11(16)9-6-5-8(14)7-10(9)18-4/h5-7H,1-4H3,(H,15,16)
InChIKeyKZCNWEHBGKLOLT-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.69
Rot. Bonds2

About [(4-bromo-2-methoxybenzoyl)amino] 2,2-dimethylpropanoate

[(4-bromo-2-methoxybenzoyl)amino] 2,2-dimethylpropanoate (PubChem CID 146273207) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is [(4-bromo-2-methoxybenzoyl)amino] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4-bromo-2-methoxybenzoyl)amino] 2,2-dimethylpropanoate
PubChem CID146273207
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name[(4-bromo-2-methoxybenzoyl)amino] 2,2-dimethylpropanoate
SMILESCOc1cc(Br)ccc1C(=O)NOC(=O)C(C)(C)C
InChIInChI=1S/C13H16BrNO4/c1-13(2,3)12(17)19-15-11(16)9-6-5-8(14)7-10(9)18-4/h5-7H,1-4H3,(H,15,16)
InChIKeyKZCNWEHBGKLOLT-UHFFFAOYSA-N
XLogP2.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-2-methylpropyl)-4-bromo-2-methoxybenzamide
CID 81482472
[(4-bromo-2-methoxybenzoyl)amino]urea
CID 115370230
4-bromo-2-methoxy-N-(2,2,2-trifluoroethoxy)benzamide
CID 81339730
4-bromo-2-methoxy-N-(2,4,4-trimethylpentan-2-yl)benzamide
CID 115369210
4-bromo-2-methoxy-N-(2-methylbutan-2-yl)benzamide
CID 78987462
N-acetyl-4-bromo-2-methoxybenzamide
CID 115369201
methyl 3-[(4-bromo-2-methoxybenzoyl)amino]-2-hydroxy-2-methylpropanoate
CID 122146105
4-bromo-2-methoxy-N-(2-methylpropoxy)benzamide
CID 115409622
4-bromo-2-methoxy-N',N'-dimethylbenzohydrazide
CID 83015811
N-(1-amino-2,3-dimethylbutan-2-yl)-4-bromo-2-methoxybenzamide
CID 115369689
4-bromo-N-(5-bromo-2-methoxyphenyl)-2-methoxybenzamide
CID 78987917
N-(2-amino-4-bromophenyl)-4-bromo-2-methoxybenzamide
CID 115368533

Frequently Asked Questions

What is the IUPAC name of [(4-bromo-2-methoxybenzoyl)amino] 2,2-dimethylpropanoate?
The IUPAC name of [(4-bromo-2-methoxybenzoyl)amino] 2,2-dimethylpropanoate (CID 146273207) is [(4-bromo-2-methoxybenzoyl)amino] 2,2-dimethylpropanoate.
What is the SMILES notation for [(4-bromo-2-methoxybenzoyl)amino] 2,2-dimethylpropanoate?
The canonical SMILES for [(4-bromo-2-methoxybenzoyl)amino] 2,2-dimethylpropanoate is COc1cc(Br)ccc1C(=O)NOC(=O)C(C)(C)C.
What is the InChIKey of [(4-bromo-2-methoxybenzoyl)amino] 2,2-dimethylpropanoate?
The InChIKey is KZCNWEHBGKLOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-13(2,3)12(17)19-15-11(16)9-6-5-8(14)7-10(9)18-4/h5-7H,1-4H3,(H,15,16).
What are the key properties of [(4-bromo-2-methoxybenzoyl)amino] 2,2-dimethylpropanoate?
[(4-bromo-2-methoxybenzoyl)amino] 2,2-dimethylpropanoate has a molecular weight of 330.18 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-bromo-2-methoxybenzoyl)amino] 2,2-dimethylpropanoate is sourced from PubChem (CID 146273207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).