methyl 3-[(2-bromo-6-fluorobenzoyl)amino]propanoate

C11H11BrFNO3 — CID 115678601

IUPACmethyl 3-[(2-bromo-6-fluorobenzoyl)amino]propanoate
SMILESCOC(=O)CCNC(=O)c1c(F)cccc1Br
InChIInChI=1S/C11H11BrFNO3/c1-17-9(15)5-6-14-11(16)10-7(12)3-2-4-8(10)13/h2-4H,5-6H2,1H3,(H,14,16)
InChIKeyXGEIISXLUHYTGL-UHFFFAOYSA-N
MW304.12 g/mol
LogP1.88
Rot. Bonds4

About methyl 3-[(2-bromo-6-fluorobenzoyl)amino]propanoate

methyl 3-[(2-bromo-6-fluorobenzoyl)amino]propanoate (PubChem CID 115678601) has the molecular formula C11H11BrFNO3 and a molecular weight of 304.12 g/mol. Its IUPAC name is methyl 3-[(2-bromo-6-fluorobenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-bromo-6-fluorobenzoyl)amino]propanoate
PubChem CID115678601
Molecular FormulaC11H11BrFNO3
Molecular Weight304.12 g/mol
Exact Mass302.99
IUPAC Namemethyl 3-[(2-bromo-6-fluorobenzoyl)amino]propanoate
SMILESCOC(=O)CCNC(=O)c1c(F)cccc1Br
InChIInChI=1S/C11H11BrFNO3/c1-17-9(15)5-6-14-11(16)10-7(12)3-2-4-8(10)13/h2-4H,5-6H2,1H3,(H,14,16)
InChIKeyXGEIISXLUHYTGL-UHFFFAOYSA-N
XLogP1.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.12
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(2-fluoro-6-hydroxybenzoyl)amino]propanoate
CID 104916458
methyl 3-[(2-bromo-6-fluorobenzoyl)-methylamino]propanoate
CID 115681679
2-bromo-N-butyl-6-fluorobenzamide
CID 115678075
2-bromo-N-[2-(ethylamino)ethyl]-6-fluorobenzamide;hydrochloride
CID 119509128
2-bromo-6-fluoro-N-(3-methylsulfanylpropyl)benzamide
CID 115679118
2-bromo-6-fluoro-N-(3-propan-2-yloxypropyl)benzamide
CID 71977759
2-bromo-6-fluoro-N-(3-methylsulfinylpropyl)benzamide
CID 115679027
2-bromo-6-fluoro-N-prop-2-enylbenzamide
CID 115678484
2-bromo-6-fluoro-N-(3-phenylpropyl)benzamide
CID 115678122
2-bromo-N-(2-ethyl-2-hydroxybutyl)-6-fluorobenzamide
CID 111780819
2-bromo-6-fluoro-N-[2-(4-hydroxyphenyl)ethyl]benzamide
CID 115687343
2-bromo-N-(cyclopentylmethyl)-6-fluorobenzamide
CID 115678359

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-bromo-6-fluorobenzoyl)amino]propanoate?
The IUPAC name of methyl 3-[(2-bromo-6-fluorobenzoyl)amino]propanoate (CID 115678601) is methyl 3-[(2-bromo-6-fluorobenzoyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(2-bromo-6-fluorobenzoyl)amino]propanoate?
The canonical SMILES for methyl 3-[(2-bromo-6-fluorobenzoyl)amino]propanoate is COC(=O)CCNC(=O)c1c(F)cccc1Br.
What is the InChIKey of methyl 3-[(2-bromo-6-fluorobenzoyl)amino]propanoate?
The InChIKey is XGEIISXLUHYTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFNO3/c1-17-9(15)5-6-14-11(16)10-7(12)3-2-4-8(10)13/h2-4H,5-6H2,1H3,(H,14,16).
What are the key properties of methyl 3-[(2-bromo-6-fluorobenzoyl)amino]propanoate?
methyl 3-[(2-bromo-6-fluorobenzoyl)amino]propanoate has a molecular weight of 304.12 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-bromo-6-fluorobenzoyl)amino]propanoate is sourced from PubChem (CID 115678601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).