ethyl 4-[(3-bromo-2,2-dimethylpropanoyl)amino]benzoate

C14H18BrNO3 — CID 168817085

IUPACethyl 4-[(3-bromo-2,2-dimethylpropanoyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(C)(C)CBr)cc1
InChIInChI=1S/C14H18BrNO3/c1-4-19-12(17)10-5-7-11(8-6-10)16-13(18)14(2,3)9-15/h5-8H,4,9H2,1-3H3,(H,16,18)
InChIKeyHATPWEUOLKSCTB-UHFFFAOYSA-N
MW328.21 g/mol
LogP3.22
Rot. Bonds5

About ethyl 4-[(3-bromo-2,2-dimethylpropanoyl)amino]benzoate

ethyl 4-[(3-bromo-2,2-dimethylpropanoyl)amino]benzoate (PubChem CID 168817085) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is ethyl 4-[(3-bromo-2,2-dimethylpropanoyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3-bromo-2,2-dimethylpropanoyl)amino]benzoate
PubChem CID168817085
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Nameethyl 4-[(3-bromo-2,2-dimethylpropanoyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(C)(C)CBr)cc1
InChIInChI=1S/C14H18BrNO3/c1-4-19-12(17)10-5-7-11(8-6-10)16-13(18)14(2,3)9-15/h5-8H,4,9H2,1-3H3,(H,16,18)
InChIKeyHATPWEUOLKSCTB-UHFFFAOYSA-N
XLogP3.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze ethyl 4-[(3-bromo-2,2-dimethylpropanoyl)amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[[3-(4-acetylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108969766
ethyl 4-[[3-(4-ethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108968302
ethyl 4-(3,3-dimethylbutanoylamino)benzoate
CID 4629358
4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoic acid
CID 69242497
ethyl 4-[[2,2-dimethyl-3-oxo-3-(prop-2-enylamino)propanoyl]amino]benzoate
CID 108957736
ethyl 4-(4-acetamidophenyl)benzoate
CID 134688952
ethyl 4-[[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)acetyl]amino]benzoate
CID 108500106
ethyl 4-(2-chloropropanoylamino)benzoate
CID 42599434
ethyl 4-[(3,5-dimethylphenyl)carbamoylamino]benzoate
CID 46859841
ethyl 4-(2-chloroethoxycarbonylamino)benzoate
CID 589550
ethyl 4-[[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]benzoate
CID 71672336
ethyl 4-[(4-acetylbenzoyl)amino]benzoate
CID 4687806

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-bromo-2,2-dimethylpropanoyl)amino]benzoate?
The IUPAC name of ethyl 4-[(3-bromo-2,2-dimethylpropanoyl)amino]benzoate (CID 168817085) is ethyl 4-[(3-bromo-2,2-dimethylpropanoyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(3-bromo-2,2-dimethylpropanoyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(3-bromo-2,2-dimethylpropanoyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)C(C)(C)CBr)cc1.
What is the InChIKey of ethyl 4-[(3-bromo-2,2-dimethylpropanoyl)amino]benzoate?
The InChIKey is HATPWEUOLKSCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-4-19-12(17)10-5-7-11(8-6-10)16-13(18)14(2,3)9-15/h5-8H,4,9H2,1-3H3,(H,16,18).
What are the key properties of ethyl 4-[(3-bromo-2,2-dimethylpropanoyl)amino]benzoate?
ethyl 4-[(3-bromo-2,2-dimethylpropanoyl)amino]benzoate has a molecular weight of 328.21 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-bromo-2,2-dimethylpropanoyl)amino]benzoate is sourced from PubChem (CID 168817085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).