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

C15H15ClFNO3 — CID 60845590

IUPAC3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-cyclopropylamino]propanoic acid
SMILESO=C(O)CCN(C(=O)/C=C/c1ccc(F)c(Cl)c1)C1CC1
InChIInChI=1S/C15H15ClFNO3/c16-12-9-10(1-5-13(12)17)2-6-14(19)18(11-3-4-11)8-7-15(20)21/h1-2,5-6,9,11H,3-4,7-8H2,(H,20,21)/b6-2+
InChIKeyDBMXIKMFZCKSMS-QHHAFSJGSA-N
MW311.74 g/mol
LogP2.96
Rot. Bonds6

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

3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-cyclopropylamino]propanoic acid (PubChem CID 60845590) has the molecular formula C15H15ClFNO3 and a molecular weight of 311.74 g/mol. Its IUPAC name is 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-cyclopropylamino]propanoic acid.

Molecular Properties

Compound Name3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-cyclopropylamino]propanoic acid
PubChem CID60845590
Molecular FormulaC15H15ClFNO3
Molecular Weight311.74 g/mol
Exact Mass311.07
IUPAC Name3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-cyclopropylamino]propanoic acid
SMILESO=C(O)CCN(C(=O)/C=C/c1ccc(F)c(Cl)c1)C1CC1
InChIInChI=1S/C15H15ClFNO3/c16-12-9-10(1-5-13(12)17)2-6-14(19)18(11-3-4-11)8-7-15(20)21/h1-2,5-6,9,11H,3-4,7-8H2,(H,20,21)/b6-2+
InChIKeyDBMXIKMFZCKSMS-QHHAFSJGSA-N
XLogP2.96
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.74
LogP ≤ 52.96
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]-cyclopropylamino]propanoic acid?
The IUPAC name of 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-cyclopropylamino]propanoic acid (CID 60845590) is 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-cyclopropylamino]propanoic acid.
What is the SMILES notation for 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-cyclopropylamino]propanoic acid?
The canonical SMILES for 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-cyclopropylamino]propanoic acid is O=C(O)CCN(C(=O)/C=C/c1ccc(F)c(Cl)c1)C1CC1.
What is the InChIKey of 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-cyclopropylamino]propanoic acid?
The InChIKey is DBMXIKMFZCKSMS-QHHAFSJGSA-N. The full InChI is InChI=1S/C15H15ClFNO3/c16-12-9-10(1-5-13(12)17)2-6-14(19)18(11-3-4-11)8-7-15(20)21/h1-2,5-6,9,11H,3-4,7-8H2,(H,20,21)/b6-2+.
What are the key properties of 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-cyclopropylamino]propanoic acid?
3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-cyclopropylamino]propanoic acid has a molecular weight of 311.74 g/mol, XLogP of 2.96, 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]-cyclopropylamino]propanoic acid is sourced from PubChem (CID 60845590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).