methyl 2-[(3-bromo-5-methylbenzoyl)amino]-2-methylpropanoate

C13H16BrNO3 — CID 104852229

IUPACmethyl 2-[(3-bromo-5-methylbenzoyl)amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(=O)c1cc(C)cc(Br)c1
InChIInChI=1S/C13H16BrNO3/c1-8-5-9(7-10(14)6-8)11(16)15-13(2,3)12(17)18-4/h5-7H,1-4H3,(H,15,16)
InChIKeyDAGVNJNIBVFLSA-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.44
Rot. Bonds3

About methyl 2-[(3-bromo-5-methylbenzoyl)amino]-2-methylpropanoate

methyl 2-[(3-bromo-5-methylbenzoyl)amino]-2-methylpropanoate (PubChem CID 104852229) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is methyl 2-[(3-bromo-5-methylbenzoyl)amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(3-bromo-5-methylbenzoyl)amino]-2-methylpropanoate
PubChem CID104852229
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Namemethyl 2-[(3-bromo-5-methylbenzoyl)amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(=O)c1cc(C)cc(Br)c1
InChIInChI=1S/C13H16BrNO3/c1-8-5-9(7-10(14)6-8)11(16)15-13(2,3)12(17)18-4/h5-7H,1-4H3,(H,15,16)
InChIKeyDAGVNJNIBVFLSA-UHFFFAOYSA-N
XLogP2.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(3,5-dimethoxybenzoyl)amino]-2-methylpropanoate
CID 30886768
3-bromo-N-[3-(hydroxymethyl)pentan-3-yl]-5-methylbenzamide
CID 104852638
N-(1-amino-2-methyl-1-oxopropan-2-yl)-3,5-dibromobenzamide
CID 103908225
ethane;methyl 3-bromo-5-methylbenzoate
CID 143959951
methyl 2-[(3,5-dibromobenzoyl)amino]-2-methylpentanoate
CID 107973836
3-bromo-N-(3,3-dimethylbutan-2-yl)-5-methylbenzamide
CID 104853017
3-bromo-N-[2-(tert-butylamino)-2-oxoethyl]-5-methylbenzamide
CID 113460816
ethyl 2-[(3-bromo-5-methylbenzoyl)amino]propanoate
CID 104852542
3-bromo-N-(3,5-dimethoxyphenyl)-5-methylbenzamide
CID 104851763
methyl 3-bromo-5-methylbenzenecarboperoxoate
CID 166686866
3-bromo-5-methyl-N-(2,4,6-trimethylphenyl)benzamide
CID 104851725
3-bromo-5-methyl-N-(3-methylpentan-2-yl)benzamide
CID 104852533

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-bromo-5-methylbenzoyl)amino]-2-methylpropanoate?
The IUPAC name of methyl 2-[(3-bromo-5-methylbenzoyl)amino]-2-methylpropanoate (CID 104852229) is methyl 2-[(3-bromo-5-methylbenzoyl)amino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[(3-bromo-5-methylbenzoyl)amino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[(3-bromo-5-methylbenzoyl)amino]-2-methylpropanoate is COC(=O)C(C)(C)NC(=O)c1cc(C)cc(Br)c1.
What is the InChIKey of methyl 2-[(3-bromo-5-methylbenzoyl)amino]-2-methylpropanoate?
The InChIKey is DAGVNJNIBVFLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-8-5-9(7-10(14)6-8)11(16)15-13(2,3)12(17)18-4/h5-7H,1-4H3,(H,15,16).
What are the key properties of methyl 2-[(3-bromo-5-methylbenzoyl)amino]-2-methylpropanoate?
methyl 2-[(3-bromo-5-methylbenzoyl)amino]-2-methylpropanoate has a molecular weight of 314.18 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-bromo-5-methylbenzoyl)amino]-2-methylpropanoate is sourced from PubChem (CID 104852229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).