methyl 2-(3-amino-2-bromo-3-oxopropyl)-5-fluorobenzoate

C11H11BrFNO3 — CID 112547272

IUPACmethyl 2-(3-amino-2-bromo-3-oxopropyl)-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)ccc1CC(Br)C(N)=O
InChIInChI=1S/C11H11BrFNO3/c1-17-11(16)8-5-7(13)3-2-6(8)4-9(12)10(14)15/h2-3,5,9H,4H2,1H3,(H2,14,15)
InChIKeyCXCNDPKPYOQKDB-UHFFFAOYSA-N
MW304.12 g/mol
LogP1.40
Rot. Bonds4

About methyl 2-(3-amino-2-bromo-3-oxopropyl)-5-fluorobenzoate

methyl 2-(3-amino-2-bromo-3-oxopropyl)-5-fluorobenzoate (PubChem CID 112547272) has the molecular formula C11H11BrFNO3 and a molecular weight of 304.12 g/mol. Its IUPAC name is methyl 2-(3-amino-2-bromo-3-oxopropyl)-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-(3-amino-2-bromo-3-oxopropyl)-5-fluorobenzoate
PubChem CID112547272
Molecular FormulaC11H11BrFNO3
Molecular Weight304.12 g/mol
Exact Mass302.99
IUPAC Namemethyl 2-(3-amino-2-bromo-3-oxopropyl)-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)ccc1CC(Br)C(N)=O
InChIInChI=1S/C11H11BrFNO3/c1-17-11(16)8-5-7(13)3-2-6(8)4-9(12)10(14)15/h2-3,5,9H,4H2,1H3,(H2,14,15)
InChIKeyCXCNDPKPYOQKDB-UHFFFAOYSA-N
XLogP1.40
TPSA69.39 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 ≤ 51.40
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

methyl 5-fluoro-2-(hydroxymethyl)benzoate
CID 99769873
2-bromo-3-(2,4-difluorophenyl)propanamide
CID 104512951
2-bromo-3-(5-fluoro-2-methylphenyl)propanamide
CID 104512974
2-bromo-3-(4-fluoro-2-nitrophenyl)propanamide
CID 104513119
methyl 2-[(1S)-1-aminoethyl]-5-fluorobenzoate
CID 130699725
methyl 5-(bromomethyl)-2-[2-(4-fluorophenyl)ethyl]benzoate
CID 18474623
2-[(2S)-2-amino-3-hydroxypropyl]-5-fluorobenzamide;hydrochloride
CID 70099503
methyl 2-(1-bromo-2-hydroxy-2-methoxyethyl)-5-fluorobenzoate
CID 174253205
methyl 4-fluoro-2-(methoxymethyl)benzoate
CID 21075354
methyl 2-(2-aminopropyl)-5-methylbenzoate
CID 91392427
2-(2-ethoxycarbonyl-4-fluorophenyl)acetic acid
CID 91882242
methyl 2-amino-5-[(2,4-difluorophenyl)methylamino]benzoate
CID 62227778

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-amino-2-bromo-3-oxopropyl)-5-fluorobenzoate?
The IUPAC name of methyl 2-(3-amino-2-bromo-3-oxopropyl)-5-fluorobenzoate (CID 112547272) is methyl 2-(3-amino-2-bromo-3-oxopropyl)-5-fluorobenzoate.
What is the SMILES notation for methyl 2-(3-amino-2-bromo-3-oxopropyl)-5-fluorobenzoate?
The canonical SMILES for methyl 2-(3-amino-2-bromo-3-oxopropyl)-5-fluorobenzoate is COC(=O)c1cc(F)ccc1CC(Br)C(N)=O.
What is the InChIKey of methyl 2-(3-amino-2-bromo-3-oxopropyl)-5-fluorobenzoate?
The InChIKey is CXCNDPKPYOQKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFNO3/c1-17-11(16)8-5-7(13)3-2-6(8)4-9(12)10(14)15/h2-3,5,9H,4H2,1H3,(H2,14,15).
What are the key properties of methyl 2-(3-amino-2-bromo-3-oxopropyl)-5-fluorobenzoate?
methyl 2-(3-amino-2-bromo-3-oxopropyl)-5-fluorobenzoate has a molecular weight of 304.12 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-amino-2-bromo-3-oxopropyl)-5-fluorobenzoate is sourced from PubChem (CID 112547272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).