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

C15H17BrFNO4 — CID 119203508

IUPAC2-[2-(2-bromo-4-fluorophenoxy)propanoyl-cyclopropylamino]propanoic acid
SMILESCC(Oc1ccc(F)cc1Br)C(=O)N(C1CC1)C(C)C(=O)O
InChIInChI=1S/C15H17BrFNO4/c1-8(15(20)21)18(11-4-5-11)14(19)9(2)22-13-6-3-10(17)7-12(13)16/h3,6-9,11H,4-5H2,1-2H3,(H,20,21)
InChIKeyMQTMRLROJYZHFR-UHFFFAOYSA-N
MW374.21 g/mol
LogP2.82
Rot. Bonds6

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

2-[2-(2-bromo-4-fluorophenoxy)propanoyl-cyclopropylamino]propanoic acid (PubChem CID 119203508) has the molecular formula C15H17BrFNO4 and a molecular weight of 374.21 g/mol. Its IUPAC name is 2-[2-(2-bromo-4-fluorophenoxy)propanoyl-cyclopropylamino]propanoic acid.

Molecular Properties

Compound Name2-[2-(2-bromo-4-fluorophenoxy)propanoyl-cyclopropylamino]propanoic acid
PubChem CID119203508
Molecular FormulaC15H17BrFNO4
Molecular Weight374.21 g/mol
Exact Mass373.03
IUPAC Name2-[2-(2-bromo-4-fluorophenoxy)propanoyl-cyclopropylamino]propanoic acid
SMILESCC(Oc1ccc(F)cc1Br)C(=O)N(C1CC1)C(C)C(=O)O
InChIInChI=1S/C15H17BrFNO4/c1-8(15(20)21)18(11-4-5-11)14(19)9(2)22-13-6-3-10(17)7-12(13)16/h3,6-9,11H,4-5H2,1-2H3,(H,20,21)
InChIKeyMQTMRLROJYZHFR-UHFFFAOYSA-N
XLogP2.82
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.21
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(2-bromo-4-fluorophenoxy)-N-methyl-N-piperidin-4-ylpropanamide
CID 124571160
2-(2-bromo-4-fluorophenoxy)-N-cyclopropyl-N-[(3-fluorophenyl)methyl]propanamide
CID 55965679
(2S)-2-(2-bromo-4-fluorophenoxy)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]propanamide
CID 38929220
2-(2-bromo-4-fluorophenoxy)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]propanamide
CID 43077898
2-(2-bromo-4-fluorophenoxy)-N-methyl-N-phenylpropanamide
CID 112786458
2-(2-bromo-4-fluorophenoxy)-N-piperidin-4-yl-N-propylpropanamide;hydrochloride
CID 119824478
cis-(1S,3R)-3-[2-(2-bromo-4-fluorophenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 120675875
2-(2-bromo-4-fluorophenoxy)-N-cyclopentylpropanamide
CID 43083012
(2R)-2-(2-bromo-4-fluorophenoxy)-1-phenylpropan-1-one
CID 94185693
2-(2-bromo-4-fluorophenoxy)-N-(2-hydroxy-2-methylpropyl)-N-methylpropanamide
CID 111663126
2-(2-bromo-4-fluorophenoxy)-N-(2-methylcyclohexyl)propanamide
CID 42990445
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2-bromo-4-fluorophenoxy)propanamide;hydrochloride
CID 119457092

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromo-4-fluorophenoxy)propanoyl-cyclopropylamino]propanoic acid?
The IUPAC name of 2-[2-(2-bromo-4-fluorophenoxy)propanoyl-cyclopropylamino]propanoic acid (CID 119203508) is 2-[2-(2-bromo-4-fluorophenoxy)propanoyl-cyclopropylamino]propanoic acid.
What is the SMILES notation for 2-[2-(2-bromo-4-fluorophenoxy)propanoyl-cyclopropylamino]propanoic acid?
The canonical SMILES for 2-[2-(2-bromo-4-fluorophenoxy)propanoyl-cyclopropylamino]propanoic acid is CC(Oc1ccc(F)cc1Br)C(=O)N(C1CC1)C(C)C(=O)O.
What is the InChIKey of 2-[2-(2-bromo-4-fluorophenoxy)propanoyl-cyclopropylamino]propanoic acid?
The InChIKey is MQTMRLROJYZHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFNO4/c1-8(15(20)21)18(11-4-5-11)14(19)9(2)22-13-6-3-10(17)7-12(13)16/h3,6-9,11H,4-5H2,1-2H3,(H,20,21).
What are the key properties of 2-[2-(2-bromo-4-fluorophenoxy)propanoyl-cyclopropylamino]propanoic acid?
2-[2-(2-bromo-4-fluorophenoxy)propanoyl-cyclopropylamino]propanoic acid has a molecular weight of 374.21 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromo-4-fluorophenoxy)propanoyl-cyclopropylamino]propanoic acid is sourced from PubChem (CID 119203508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).