3-[(3-chloro-5-fluorophenyl)methyl-cyclopropylamino]propanoic acid

C13H15ClFNO2 — CID 114454911

IUPAC3-[(3-chloro-5-fluorophenyl)methyl-cyclopropylamino]propanoic acid
SMILESO=C(O)CCN(Cc1cc(F)cc(Cl)c1)C1CC1
InChIInChI=1S/C13H15ClFNO2/c14-10-5-9(6-11(15)7-10)8-16(12-1-2-12)4-3-13(17)18/h5-7,12H,1-4,8H2,(H,17,18)
InChIKeyXQTGKVLBFVKXFS-UHFFFAOYSA-N
MW271.72 g/mol
LogP2.92
Rot. Bonds6

About 3-[(3-chloro-5-fluorophenyl)methyl-cyclopropylamino]propanoic acid

3-[(3-chloro-5-fluorophenyl)methyl-cyclopropylamino]propanoic acid (PubChem CID 114454911) has the molecular formula C13H15ClFNO2 and a molecular weight of 271.72 g/mol. Its IUPAC name is 3-[(3-chloro-5-fluorophenyl)methyl-cyclopropylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-chloro-5-fluorophenyl)methyl-cyclopropylamino]propanoic acid
PubChem CID114454911
Molecular FormulaC13H15ClFNO2
Molecular Weight271.72 g/mol
Exact Mass271.08
IUPAC Name3-[(3-chloro-5-fluorophenyl)methyl-cyclopropylamino]propanoic acid
SMILESO=C(O)CCN(Cc1cc(F)cc(Cl)c1)C1CC1
InChIInChI=1S/C13H15ClFNO2/c14-10-5-9(6-11(15)7-10)8-16(12-1-2-12)4-3-13(17)18/h5-7,12H,1-4,8H2,(H,17,18)
InChIKeyXQTGKVLBFVKXFS-UHFFFAOYSA-N
XLogP2.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.72
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[cyclopropyl-[(3,5-dimethylphenyl)methyl]amino]propanoic acid
CID 60839372
4-N-[(3-chloro-5-fluorophenyl)methyl]-4-N-propylcyclohexane-1,4-diamine
CID 114453799
4-[(3-chloro-5-fluorophenyl)methyl-methylamino]butanoic acid
CID 114454951
3-[cyclopropyl-[(3-hydroxyphenyl)methyl]amino]propanoic acid
CID 65054828
3-[[2-carboxyethyl(cyclopropyl)amino]methyl]benzoic acid
CID 82327896
2-[[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-yl]-ethylamino]acetic acid
CID 122043247
3-[cyclopropyl(thiophen-3-ylmethyl)amino]propanoic acid
CID 60838165
3-[(4-carbamoylphenyl)methyl-cyclopropylamino]propanoic acid
CID 60840216
3-[(5-chloro-2-methoxyphenyl)methyl-cyclopropylamino]propanoic acid
CID 54925840
2-[cyclobutyl-[(3,5-difluorophenyl)methyl]amino]ethanol
CID 102676798
3-[benzyl(cyclohexyl)amino]propanoic acid
CID 82327522
3-[cyclopropyl-[(2,4-dihydroxyphenyl)methyl]amino]propanoic acid
CID 65054781

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-5-fluorophenyl)methyl-cyclopropylamino]propanoic acid?
The IUPAC name of 3-[(3-chloro-5-fluorophenyl)methyl-cyclopropylamino]propanoic acid (CID 114454911) is 3-[(3-chloro-5-fluorophenyl)methyl-cyclopropylamino]propanoic acid.
What is the SMILES notation for 3-[(3-chloro-5-fluorophenyl)methyl-cyclopropylamino]propanoic acid?
The canonical SMILES for 3-[(3-chloro-5-fluorophenyl)methyl-cyclopropylamino]propanoic acid is O=C(O)CCN(Cc1cc(F)cc(Cl)c1)C1CC1.
What is the InChIKey of 3-[(3-chloro-5-fluorophenyl)methyl-cyclopropylamino]propanoic acid?
The InChIKey is XQTGKVLBFVKXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO2/c14-10-5-9(6-11(15)7-10)8-16(12-1-2-12)4-3-13(17)18/h5-7,12H,1-4,8H2,(H,17,18).
What are the key properties of 3-[(3-chloro-5-fluorophenyl)methyl-cyclopropylamino]propanoic acid?
3-[(3-chloro-5-fluorophenyl)methyl-cyclopropylamino]propanoic acid has a molecular weight of 271.72 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-5-fluorophenyl)methyl-cyclopropylamino]propanoic acid is sourced from PubChem (CID 114454911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).