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

C11H10BrClFNO3 — CID 103492546

IUPACmethyl 2-bromo-3-[(2-chloro-3-fluorobenzoyl)amino]propanoate
SMILESCOC(=O)C(Br)CNC(=O)c1cccc(F)c1Cl
InChIInChI=1S/C11H10BrClFNO3/c1-18-11(17)7(12)5-15-10(16)6-3-2-4-8(14)9(6)13/h2-4,7H,5H2,1H3,(H,15,16)
InChIKeyMPVBCDMTHFVNDQ-UHFFFAOYSA-N
MW338.56 g/mol
LogP2.15
Rot. Bonds4

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

methyl 2-bromo-3-[(2-chloro-3-fluorobenzoyl)amino]propanoate (PubChem CID 103492546) has the molecular formula C11H10BrClFNO3 and a molecular weight of 338.56 g/mol. Its IUPAC name is methyl 2-bromo-3-[(2-chloro-3-fluorobenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[(2-chloro-3-fluorobenzoyl)amino]propanoate
PubChem CID103492546
Molecular FormulaC11H10BrClFNO3
Molecular Weight338.56 g/mol
Exact Mass336.95
IUPAC Namemethyl 2-bromo-3-[(2-chloro-3-fluorobenzoyl)amino]propanoate
SMILESCOC(=O)C(Br)CNC(=O)c1cccc(F)c1Cl
InChIInChI=1S/C11H10BrClFNO3/c1-18-11(17)7(12)5-15-10(16)6-3-2-4-8(14)9(6)13/h2-4,7H,5H2,1H3,(H,15,16)
InChIKeyMPVBCDMTHFVNDQ-UHFFFAOYSA-N
XLogP2.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.56
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-3-fluoro-N-[(2S)-2-hydroxypropyl]benzamide
CID 83030652
2-chloro-3-fluoro-N-(2-hydroxy-3-methylbutyl)benzamide
CID 113268438
methyl 2-bromo-3-[(3-hydroxy-2-methylbenzoyl)amino]propanoate
CID 103492371
methyl 2-[(2-chloro-3-fluorobenzoyl)amino]-3-hydroxypropanoate
CID 81462130
methyl 2-chloro-3-[(2-chloro-3-methylbenzoyl)amino]propanoate
CID 103492705
methyl 3-[(2-chloro-3-fluorobenzoyl)amino]-2,2-dimethylpropanoate
CID 71921089
methyl 3-[(2-fluorobenzoyl)amino]-2-iodopropanoate
CID 103493166
methyl 2-bromo-3-[(4-chloro-2-nitrobenzoyl)amino]propanoate
CID 103492644
4-[(2-chloro-3-fluorobenzoyl)amino]-2-methylbutanoic acid
CID 81453598
N-[2-(2-bromoethoxy)ethyl]-2-chloro-3-fluorobenzamide
CID 114309236
methyl 3-[(2-chloro-3-fluorobenzoyl)-methylamino]-2-methylpropanoate
CID 79035725
methyl 2-bromo-3-[(5-fluoropyridine-2-carbonyl)amino]propanoate
CID 103492499

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[(2-chloro-3-fluorobenzoyl)amino]propanoate?
The IUPAC name of methyl 2-bromo-3-[(2-chloro-3-fluorobenzoyl)amino]propanoate (CID 103492546) is methyl 2-bromo-3-[(2-chloro-3-fluorobenzoyl)amino]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[(2-chloro-3-fluorobenzoyl)amino]propanoate?
The canonical SMILES for methyl 2-bromo-3-[(2-chloro-3-fluorobenzoyl)amino]propanoate is COC(=O)C(Br)CNC(=O)c1cccc(F)c1Cl.
What is the InChIKey of methyl 2-bromo-3-[(2-chloro-3-fluorobenzoyl)amino]propanoate?
The InChIKey is MPVBCDMTHFVNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClFNO3/c1-18-11(17)7(12)5-15-10(16)6-3-2-4-8(14)9(6)13/h2-4,7H,5H2,1H3,(H,15,16).
What are the key properties of methyl 2-bromo-3-[(2-chloro-3-fluorobenzoyl)amino]propanoate?
methyl 2-bromo-3-[(2-chloro-3-fluorobenzoyl)amino]propanoate has a molecular weight of 338.56 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[(2-chloro-3-fluorobenzoyl)amino]propanoate is sourced from PubChem (CID 103492546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).