methyl 2-bromo-3-[(4-fluoro-3-methoxybenzoyl)amino]propanoate

C12H13BrFNO4 — CID 103492375

IUPACmethyl 2-bromo-3-[(4-fluoro-3-methoxybenzoyl)amino]propanoate
SMILESCOC(=O)C(Br)CNC(=O)c1ccc(F)c(OC)c1
InChIInChI=1S/C12H13BrFNO4/c1-18-10-5-7(3-4-9(10)14)11(16)15-6-8(13)12(17)19-2/h3-5,8H,6H2,1-2H3,(H,15,16)
InChIKeyCXAVLPJLNFDVEJ-UHFFFAOYSA-N
MW334.14 g/mol
LogP1.50
Rot. Bonds5

About methyl 2-bromo-3-[(4-fluoro-3-methoxybenzoyl)amino]propanoate

methyl 2-bromo-3-[(4-fluoro-3-methoxybenzoyl)amino]propanoate (PubChem CID 103492375) has the molecular formula C12H13BrFNO4 and a molecular weight of 334.14 g/mol. Its IUPAC name is methyl 2-bromo-3-[(4-fluoro-3-methoxybenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[(4-fluoro-3-methoxybenzoyl)amino]propanoate
PubChem CID103492375
Molecular FormulaC12H13BrFNO4
Molecular Weight334.14 g/mol
Exact Mass333.00
IUPAC Namemethyl 2-bromo-3-[(4-fluoro-3-methoxybenzoyl)amino]propanoate
SMILESCOC(=O)C(Br)CNC(=O)c1ccc(F)c(OC)c1
InChIInChI=1S/C12H13BrFNO4/c1-18-10-5-7(3-4-9(10)14)11(16)15-6-8(13)12(17)19-2/h3-5,8H,6H2,1-2H3,(H,15,16)
InChIKeyCXAVLPJLNFDVEJ-UHFFFAOYSA-N
XLogP1.50
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.14
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-fluoro-3-methoxybenzoyl)amino]-2-methoxypropanoic acid
CID 106108177
N-(2-amino-2-cyclopropylethyl)-4-fluoro-3-methoxybenzamide
CID 81284754
N-(2-bromoethyl)-4-fluoro-3-methoxybenzamide
CID 81284787
methyl 2-bromo-3-[(3,4-dichlorobenzoyl)amino]propanoate
CID 103492691
N-(3-bromopropyl)-4-fluoro-3-methoxybenzamide
CID 81284858
N-(4-aminobutan-2-yl)-4-fluoro-3-methoxybenzamide
CID 81283356
4-fluoro-N-(3-hydroxybutyl)-3-methoxybenzamide
CID 81002545
methyl 2-bromo-3-[(6-bromonaphthalene-2-carbonyl)amino]propanoate
CID 103492380
N-[2-(2-chloroethyl)pentyl]-4-fluoro-3-methoxybenzamide
CID 106117497
4-fluoro-N-[(2R)-1-hydroxypropan-2-yl]-3-methoxybenzamide
CID 81284566
N-(2-chloropropyl)-3-fluoro-4-methoxybenzamide
CID 114296589
4-fluoro-3-methoxy-N-prop-2-enylbenzamide
CID 80948629

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[(4-fluoro-3-methoxybenzoyl)amino]propanoate?
The IUPAC name of methyl 2-bromo-3-[(4-fluoro-3-methoxybenzoyl)amino]propanoate (CID 103492375) is methyl 2-bromo-3-[(4-fluoro-3-methoxybenzoyl)amino]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[(4-fluoro-3-methoxybenzoyl)amino]propanoate?
The canonical SMILES for methyl 2-bromo-3-[(4-fluoro-3-methoxybenzoyl)amino]propanoate is COC(=O)C(Br)CNC(=O)c1ccc(F)c(OC)c1.
What is the InChIKey of methyl 2-bromo-3-[(4-fluoro-3-methoxybenzoyl)amino]propanoate?
The InChIKey is CXAVLPJLNFDVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO4/c1-18-10-5-7(3-4-9(10)14)11(16)15-6-8(13)12(17)19-2/h3-5,8H,6H2,1-2H3,(H,15,16).
What are the key properties of methyl 2-bromo-3-[(4-fluoro-3-methoxybenzoyl)amino]propanoate?
methyl 2-bromo-3-[(4-fluoro-3-methoxybenzoyl)amino]propanoate has a molecular weight of 334.14 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[(4-fluoro-3-methoxybenzoyl)amino]propanoate is sourced from PubChem (CID 103492375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).