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

C12H13BrFNO3 — CID 115681679

IUPACmethyl 3-[(2-bromo-6-fluorobenzoyl)-methylamino]propanoate
SMILESCOC(=O)CCN(C)C(=O)c1c(F)cccc1Br
InChIInChI=1S/C12H13BrFNO3/c1-15(7-6-10(16)18-2)12(17)11-8(13)4-3-5-9(11)14/h3-5H,6-7H2,1-2H3
InChIKeyLHRHTRPFTKAASC-UHFFFAOYSA-N
MW318.14 g/mol
LogP2.22
Rot. Bonds4

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

methyl 3-[(2-bromo-6-fluorobenzoyl)-methylamino]propanoate (PubChem CID 115681679) has the molecular formula C12H13BrFNO3 and a molecular weight of 318.14 g/mol. Its IUPAC name is methyl 3-[(2-bromo-6-fluorobenzoyl)-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-bromo-6-fluorobenzoyl)-methylamino]propanoate
PubChem CID115681679
Molecular FormulaC12H13BrFNO3
Molecular Weight318.14 g/mol
Exact Mass317.01
IUPAC Namemethyl 3-[(2-bromo-6-fluorobenzoyl)-methylamino]propanoate
SMILESCOC(=O)CCN(C)C(=O)c1c(F)cccc1Br
InChIInChI=1S/C12H13BrFNO3/c1-15(7-6-10(16)18-2)12(17)11-8(13)4-3-5-9(11)14/h3-5H,6-7H2,1-2H3
InChIKeyLHRHTRPFTKAASC-UHFFFAOYSA-N
XLogP2.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.14
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(2-bromo-6-fluorobenzoyl)amino]propanoate
CID 115678601
2-bromo-N-ethyl-6-fluoro-N-methylbenzamide
CID 115678344
2-bromo-N-(2-cyanoethyl)-6-fluoro-N-methylbenzamide
CID 115678772
3-[(2-fluoro-6-methoxybenzoyl)-methylamino]propanoic acid
CID 65432056
2-bromo-6-fluoro-N-[(2-fluorophenyl)methyl]-N-methylbenzamide
CID 115678174
2-bromo-N-[(2-bromophenyl)methyl]-6-fluoro-N-methylbenzamide
CID 114559308
ethyl 3-[(2-fluoro-6-hydroxybenzoyl)-methylamino]propanoate
CID 104917099
2-bromo-6-fluoro-N-hydroxy-N-methylbenzamide
CID 130956774
2-bromo-N-(2-chloropropyl)-6-fluoro-N-methylbenzamide
CID 114561002
2-bromo-6-fluoro-N-[(2-hydroxyphenyl)methyl]-N-methylbenzamide
CID 115680864
methyl 3-[(3-fluoro-4-methylbenzoyl)-methylamino]propanoate
CID 54979810
N-[(2Z)-2-amino-2-hydroxyiminoethyl]-2-bromo-6-fluoro-N-methylbenzamide
CID 114560773

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-bromo-6-fluorobenzoyl)-methylamino]propanoate?
The IUPAC name of methyl 3-[(2-bromo-6-fluorobenzoyl)-methylamino]propanoate (CID 115681679) is methyl 3-[(2-bromo-6-fluorobenzoyl)-methylamino]propanoate.
What is the SMILES notation for methyl 3-[(2-bromo-6-fluorobenzoyl)-methylamino]propanoate?
The canonical SMILES for methyl 3-[(2-bromo-6-fluorobenzoyl)-methylamino]propanoate is COC(=O)CCN(C)C(=O)c1c(F)cccc1Br.
What is the InChIKey of methyl 3-[(2-bromo-6-fluorobenzoyl)-methylamino]propanoate?
The InChIKey is LHRHTRPFTKAASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO3/c1-15(7-6-10(16)18-2)12(17)11-8(13)4-3-5-9(11)14/h3-5H,6-7H2,1-2H3.
What are the key properties of methyl 3-[(2-bromo-6-fluorobenzoyl)-methylamino]propanoate?
methyl 3-[(2-bromo-6-fluorobenzoyl)-methylamino]propanoate has a molecular weight of 318.14 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-bromo-6-fluorobenzoyl)-methylamino]propanoate is sourced from PubChem (CID 115681679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).