ethyl 2-[(3-bromo-5-methylbenzoyl)amino]propanoate

C13H16BrNO3 — CID 104852542

IUPACethyl 2-[(3-bromo-5-methylbenzoyl)amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)c1cc(C)cc(Br)c1
InChIInChI=1S/C13H16BrNO3/c1-4-18-13(17)9(3)15-12(16)10-5-8(2)6-11(14)7-10/h5-7,9H,4H2,1-3H3,(H,15,16)
InChIKeyXTBJBISSAXRWET-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.44
Rot. Bonds4

About ethyl 2-[(3-bromo-5-methylbenzoyl)amino]propanoate

ethyl 2-[(3-bromo-5-methylbenzoyl)amino]propanoate (PubChem CID 104852542) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is ethyl 2-[(3-bromo-5-methylbenzoyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(3-bromo-5-methylbenzoyl)amino]propanoate
PubChem CID104852542
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Nameethyl 2-[(3-bromo-5-methylbenzoyl)amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)c1cc(C)cc(Br)c1
InChIInChI=1S/C13H16BrNO3/c1-4-18-13(17)9(3)15-12(16)10-5-8(2)6-11(14)7-10/h5-7,9H,4H2,1-3H3,(H,15,16)
InChIKeyXTBJBISSAXRWET-UHFFFAOYSA-N
XLogP2.44
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 ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-5-methyl-N-(3-oxopentan-2-yl)benzamide
CID 104851606
ethyl 2-[(4-bromobenzoyl)amino]propanoate
CID 19166830
3-bromo-5-methyl-N-(3-methylpentan-2-yl)benzamide
CID 104852533
3-bromo-N-(1-ethoxypropan-2-yl)-5-methylbenzamide
CID 104852582
3-bromo-5-methyl-N-pentan-3-ylbenzamide
CID 104851702
ethyl 2-[(3,4,5-trifluorobenzoyl)amino]propanoate
CID 63186715
3-bromo-N-[(2R,3R)-4-hydroxy-3-methylbutan-2-yl]-5-methylbenzamide
CID 99636875
N-(1-aminopentan-2-yl)-3-bromo-5-methylbenzamide
CID 115999655
N-(4-amino-4-sulfanylidenebutan-2-yl)-3-bromo-5-methylbenzamide
CID 104851568
3-bromo-N-(3,3-dimethylbutan-2-yl)-5-methylbenzamide
CID 104853017
2-[(3-bromo-5-methylbenzoyl)amino]-3-methylbutanoic acid
CID 104850643
ethyl 2-[(2,5-dibromobenzoyl)amino]propanoate
CID 114372027

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-bromo-5-methylbenzoyl)amino]propanoate?
The IUPAC name of ethyl 2-[(3-bromo-5-methylbenzoyl)amino]propanoate (CID 104852542) is ethyl 2-[(3-bromo-5-methylbenzoyl)amino]propanoate.
What is the SMILES notation for ethyl 2-[(3-bromo-5-methylbenzoyl)amino]propanoate?
The canonical SMILES for ethyl 2-[(3-bromo-5-methylbenzoyl)amino]propanoate is CCOC(=O)C(C)NC(=O)c1cc(C)cc(Br)c1.
What is the InChIKey of ethyl 2-[(3-bromo-5-methylbenzoyl)amino]propanoate?
The InChIKey is XTBJBISSAXRWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-4-18-13(17)9(3)15-12(16)10-5-8(2)6-11(14)7-10/h5-7,9H,4H2,1-3H3,(H,15,16).
What are the key properties of ethyl 2-[(3-bromo-5-methylbenzoyl)amino]propanoate?
ethyl 2-[(3-bromo-5-methylbenzoyl)amino]propanoate has a molecular weight of 314.18 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-bromo-5-methylbenzoyl)amino]propanoate is sourced from PubChem (CID 104852542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).