3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-ethylamino]propanoic acid

C14H15ClFNO3 — CID 61007451

IUPAC3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)/C=C/c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H15ClFNO3/c1-2-17(8-7-14(19)20)13(18)6-4-10-3-5-12(16)11(15)9-10/h3-6,9H,2,7-8H2,1H3,(H,19,20)/b6-4+
InChIKeyXYPNPOFWJSDNPC-GQCTYLIASA-N
MW299.73 g/mol
LogP2.82
Rot. Bonds6

About 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-ethylamino]propanoic acid

3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-ethylamino]propanoic acid (PubChem CID 61007451) has the molecular formula C14H15ClFNO3 and a molecular weight of 299.73 g/mol. Its IUPAC name is 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-ethylamino]propanoic acid
PubChem CID61007451
Molecular FormulaC14H15ClFNO3
Molecular Weight299.73 g/mol
Exact Mass299.07
IUPAC Name3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)/C=C/c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H15ClFNO3/c1-2-17(8-7-14(19)20)13(18)6-4-10-3-5-12(16)11(15)9-10/h3-6,9H,2,7-8H2,1H3,(H,19,20)/b6-4+
InChIKeyXYPNPOFWJSDNPC-GQCTYLIASA-N
XLogP2.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.73
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-ethylamino]propanoic acid?
The IUPAC name of 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-ethylamino]propanoic acid (CID 61007451) is 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-ethylamino]propanoic acid?
The canonical SMILES for 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-ethylamino]propanoic acid is CCN(CCC(=O)O)C(=O)/C=C/c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-ethylamino]propanoic acid?
The InChIKey is XYPNPOFWJSDNPC-GQCTYLIASA-N. The full InChI is InChI=1S/C14H15ClFNO3/c1-2-17(8-7-14(19)20)13(18)6-4-10-3-5-12(16)11(15)9-10/h3-6,9H,2,7-8H2,1H3,(H,19,20)/b6-4+.
What are the key properties of 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-ethylamino]propanoic acid?
3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-ethylamino]propanoic acid has a molecular weight of 299.73 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-ethylamino]propanoic acid is sourced from PubChem (CID 61007451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).