3-[[2-(2-bromo-4-fluorophenoxy)acetyl]-cyclopropylamino]propanoic acid

C14H15BrFNO4 — CID 60845240

IUPAC3-[[2-(2-bromo-4-fluorophenoxy)acetyl]-cyclopropylamino]propanoic acid
SMILESO=C(O)CCN(C(=O)COc1ccc(F)cc1Br)C1CC1
InChIInChI=1S/C14H15BrFNO4/c15-11-7-9(16)1-4-12(11)21-8-13(18)17(10-2-3-10)6-5-14(19)20/h1,4,7,10H,2-3,5-6,8H2,(H,19,20)
InChIKeyDKPFIWGVCXLLJS-UHFFFAOYSA-N
MW360.18 g/mol
LogP2.43
Rot. Bonds7

About 3-[[2-(2-bromo-4-fluorophenoxy)acetyl]-cyclopropylamino]propanoic acid

3-[[2-(2-bromo-4-fluorophenoxy)acetyl]-cyclopropylamino]propanoic acid (PubChem CID 60845240) has the molecular formula C14H15BrFNO4 and a molecular weight of 360.18 g/mol. Its IUPAC name is 3-[[2-(2-bromo-4-fluorophenoxy)acetyl]-cyclopropylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(2-bromo-4-fluorophenoxy)acetyl]-cyclopropylamino]propanoic acid
PubChem CID60845240
Molecular FormulaC14H15BrFNO4
Molecular Weight360.18 g/mol
Exact Mass359.02
IUPAC Name3-[[2-(2-bromo-4-fluorophenoxy)acetyl]-cyclopropylamino]propanoic acid
SMILESO=C(O)CCN(C(=O)COc1ccc(F)cc1Br)C1CC1
InChIInChI=1S/C14H15BrFNO4/c15-11-7-9(16)1-4-12(11)21-8-13(18)17(10-2-3-10)6-5-14(19)20/h1,4,7,10H,2-3,5-6,8H2,(H,19,20)
InChIKeyDKPFIWGVCXLLJS-UHFFFAOYSA-N
XLogP2.43
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.18
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[cyclopropyl-[2-(2,4-dibromophenoxy)acetyl]amino]propanoic acid
CID 60845588
2-[[2-(2-bromo-4-fluorophenoxy)acetyl]-cyclopropylamino]acetic acid
CID 60825836
2-[[2-(2-bromo-4-fluorophenoxy)acetyl]-methylamino]acetic acid
CID 43239764
2-(2-bromo-4-fluorophenoxy)-N-cyclohexyl-N-methylacetamide
CID 112786473
3-[cyclopropyl-[2-(2-methoxyphenoxy)acetyl]amino]propanoic acid
CID 60843698
N-cyclopropyl-2-(2,4-difluorophenoxy)-N-(2-hydroxyethyl)acetamide
CID 43577200
2-(2-bromo-4-fluorophenoxy)-N,N-bis(2-hydroxyethyl)acetamide
CID 60653739
3-[[2-(2-cyanophenoxy)acetyl]-cyclopropylamino]propanoic acid
CID 60844199
4-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]butanoic acid
CID 43239243
3-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]cyclopentane-1-carboxylic acid
CID 66030131
2-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]-5-fluorobenzoic acid
CID 113281438
N-cyclobutyl-2-(2,4-difluorophenoxy)-N-(3-hydroxypropyl)acetamide
CID 102866483

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-bromo-4-fluorophenoxy)acetyl]-cyclopropylamino]propanoic acid?
The IUPAC name of 3-[[2-(2-bromo-4-fluorophenoxy)acetyl]-cyclopropylamino]propanoic acid (CID 60845240) is 3-[[2-(2-bromo-4-fluorophenoxy)acetyl]-cyclopropylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(2-bromo-4-fluorophenoxy)acetyl]-cyclopropylamino]propanoic acid?
The canonical SMILES for 3-[[2-(2-bromo-4-fluorophenoxy)acetyl]-cyclopropylamino]propanoic acid is O=C(O)CCN(C(=O)COc1ccc(F)cc1Br)C1CC1.
What is the InChIKey of 3-[[2-(2-bromo-4-fluorophenoxy)acetyl]-cyclopropylamino]propanoic acid?
The InChIKey is DKPFIWGVCXLLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFNO4/c15-11-7-9(16)1-4-12(11)21-8-13(18)17(10-2-3-10)6-5-14(19)20/h1,4,7,10H,2-3,5-6,8H2,(H,19,20).
What are the key properties of 3-[[2-(2-bromo-4-fluorophenoxy)acetyl]-cyclopropylamino]propanoic acid?
3-[[2-(2-bromo-4-fluorophenoxy)acetyl]-cyclopropylamino]propanoic acid has a molecular weight of 360.18 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-bromo-4-fluorophenoxy)acetyl]-cyclopropylamino]propanoic acid is sourced from PubChem (CID 60845240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).