methyl 4-[(2-bromo-3-methylbutanoyl)amino]benzoate

C13H16BrNO3 — CID 43346448

IUPACmethyl 4-[(2-bromo-3-methylbutanoyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(Br)C(C)C)cc1
InChIInChI=1S/C13H16BrNO3/c1-8(2)11(14)12(16)15-10-6-4-9(5-7-10)13(17)18-3/h4-8,11H,1-3H3,(H,15,16)
InChIKeyRFQXSGFXTGVDQJ-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.83
Rot. Bonds4

About methyl 4-[(2-bromo-3-methylbutanoyl)amino]benzoate

methyl 4-[(2-bromo-3-methylbutanoyl)amino]benzoate (PubChem CID 43346448) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is methyl 4-[(2-bromo-3-methylbutanoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-bromo-3-methylbutanoyl)amino]benzoate
PubChem CID43346448
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Namemethyl 4-[(2-bromo-3-methylbutanoyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(Br)C(C)C)cc1
InChIInChI=1S/C13H16BrNO3/c1-8(2)11(14)12(16)15-10-6-4-9(5-7-10)13(17)18-3/h4-8,11H,1-3H3,(H,15,16)
InChIKeyRFQXSGFXTGVDQJ-UHFFFAOYSA-N
XLogP2.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(2,3-dibromo-3-phenylpropanoyl)amino]benzoate
CID 2788222
2-bromo-3-methyl-N-(4-methylphenyl)butanamide
CID 24690960
methyl 4-[[(2S)-2-methylbutanoyl]amino]benzoate
CID 838061
4-[(2-bromo-3-methylbutanoyl)amino]-N-ethylbenzamide
CID 43701031
2-bromo-3-methyl-N-(4-phenylphenyl)butanamide
CID 43244711
methyl 4-[2-(carbamoylamino)propanoylamino]benzoate
CID 4005105
(2R)-2-bromo-N-(4-ethoxyphenyl)-3-methylbutanamide
CID 7079963
methyl 4-[(2-amino-3-methylpentanoyl)amino]benzoate
CID 61258918
methyl 4-[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]oxybenzoate
CID 7965103
methyl 4-[[2-(4-methoxyphenyl)-3-methylbutanoyl]amino]benzoate
CID 110316959
4-O-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296570
4-O-[(2S)-1-anilino-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296552

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-bromo-3-methylbutanoyl)amino]benzoate?
The IUPAC name of methyl 4-[(2-bromo-3-methylbutanoyl)amino]benzoate (CID 43346448) is methyl 4-[(2-bromo-3-methylbutanoyl)amino]benzoate.
What is the SMILES notation for methyl 4-[(2-bromo-3-methylbutanoyl)amino]benzoate?
The canonical SMILES for methyl 4-[(2-bromo-3-methylbutanoyl)amino]benzoate is COC(=O)c1ccc(NC(=O)C(Br)C(C)C)cc1.
What is the InChIKey of methyl 4-[(2-bromo-3-methylbutanoyl)amino]benzoate?
The InChIKey is RFQXSGFXTGVDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-8(2)11(14)12(16)15-10-6-4-9(5-7-10)13(17)18-3/h4-8,11H,1-3H3,(H,15,16).
What are the key properties of methyl 4-[(2-bromo-3-methylbutanoyl)amino]benzoate?
methyl 4-[(2-bromo-3-methylbutanoyl)amino]benzoate has a molecular weight of 314.18 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-bromo-3-methylbutanoyl)amino]benzoate is sourced from PubChem (CID 43346448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).