2-[(5-bromo-2-fluorophenyl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid

C14H15BrFNO3 — CID 114900344

IUPAC2-[(5-bromo-2-fluorophenyl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid
SMILESCC(Cc1cc(Br)ccc1F)(C(=O)O)C(=O)NC1CC1
InChIInChI=1S/C14H15BrFNO3/c1-14(13(19)20,12(18)17-10-3-4-10)7-8-6-9(15)2-5-11(8)16/h2,5-6,10H,3-4,7H2,1H3,(H,17,18)(H,19,20)
InChIKeyBJGACOCSVSUBGH-UHFFFAOYSA-N
MW344.18 g/mol
LogP2.50
Rot. Bonds5

About 2-[(5-bromo-2-fluorophenyl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid

2-[(5-bromo-2-fluorophenyl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid (PubChem CID 114900344) has the molecular formula C14H15BrFNO3 and a molecular weight of 344.18 g/mol. Its IUPAC name is 2-[(5-bromo-2-fluorophenyl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name2-[(5-bromo-2-fluorophenyl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid
PubChem CID114900344
Molecular FormulaC14H15BrFNO3
Molecular Weight344.18 g/mol
Exact Mass343.02
IUPAC Name2-[(5-bromo-2-fluorophenyl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid
SMILESCC(Cc1cc(Br)ccc1F)(C(=O)O)C(=O)NC1CC1
InChIInChI=1S/C14H15BrFNO3/c1-14(13(19)20,12(18)17-10-3-4-10)7-8-6-9(15)2-5-11(8)16/h2,5-6,10H,3-4,7H2,1H3,(H,17,18)(H,19,20)
InChIKeyBJGACOCSVSUBGH-UHFFFAOYSA-N
XLogP2.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.18
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(5-bromo-2-fluorophenyl)-2-cyclopropyl-2-methylpropanoic acid
CID 83148148
2-[(4-chloro-3-fluorophenyl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid
CID 107889838
1-[(5-bromo-2-fluorophenyl)methyl]-3-cyclopropylurea
CID 47176805
3-(cyclopropylamino)-2-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methyl]propanoic acid
CID 114900279
2-[(5-chlorothiophen-2-yl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid
CID 114900410
N-[(5-bromo-2-fluorophenyl)methyl]-2-(cyclopropylcarbamoylamino)-N-ethylacetamide
CID 51123201
5-bromo-2-fluoro-N-(4-propylcyclohexyl)benzamide
CID 63524250
2-[(5-bromo-2-fluorophenyl)methylamino]-2-methylpropan-1-ol
CID 28724862
N-[(5-bromo-2-fluorophenyl)methyl]-2,2,2-trifluoroacetamide
CID 55137134
4-bromo-2-[3-bromo-2-(bromomethyl)-2-methylpropyl]-1-fluorobenzene
CID 79453032
1-(5-bromo-2-fluorophenyl)-2-methylpropan-2-amine
CID 62622009
4-[(5-bromo-2-fluorophenyl)methylamino]benzoic acid
CID 43321686

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-fluorophenyl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid?
The IUPAC name of 2-[(5-bromo-2-fluorophenyl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid (CID 114900344) is 2-[(5-bromo-2-fluorophenyl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 2-[(5-bromo-2-fluorophenyl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 2-[(5-bromo-2-fluorophenyl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid is CC(Cc1cc(Br)ccc1F)(C(=O)O)C(=O)NC1CC1.
What is the InChIKey of 2-[(5-bromo-2-fluorophenyl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid?
The InChIKey is BJGACOCSVSUBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFNO3/c1-14(13(19)20,12(18)17-10-3-4-10)7-8-6-9(15)2-5-11(8)16/h2,5-6,10H,3-4,7H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(5-bromo-2-fluorophenyl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid?
2-[(5-bromo-2-fluorophenyl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid has a molecular weight of 344.18 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-fluorophenyl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114900344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).