2-[(4-fluorophenyl)-propan-2-ylcarbamoyl]-4-methoxybutanoic acid

C15H20FNO4 — CID 68510628

IUPAC2-[(4-fluorophenyl)-propan-2-ylcarbamoyl]-4-methoxybutanoic acid
SMILESCOCCC(C(=O)O)C(=O)N(c1ccc(F)cc1)C(C)C
InChIInChI=1S/C15H20FNO4/c1-10(2)17(12-6-4-11(16)5-7-12)14(18)13(15(19)20)8-9-21-3/h4-7,10,13H,8-9H2,1-3H3,(H,19,20)
InChIKeyNVJDPBZVPQKIBE-UHFFFAOYSA-N
MW297.33 g/mol
LogP2.30
Rot. Bonds7

About 2-[(4-fluorophenyl)-propan-2-ylcarbamoyl]-4-methoxybutanoic acid

2-[(4-fluorophenyl)-propan-2-ylcarbamoyl]-4-methoxybutanoic acid (PubChem CID 68510628) has the molecular formula C15H20FNO4 and a molecular weight of 297.33 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)-propan-2-ylcarbamoyl]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[(4-fluorophenyl)-propan-2-ylcarbamoyl]-4-methoxybutanoic acid
PubChem CID68510628
Molecular FormulaC15H20FNO4
Molecular Weight297.33 g/mol
Exact Mass297.14
IUPAC Name2-[(4-fluorophenyl)-propan-2-ylcarbamoyl]-4-methoxybutanoic acid
SMILESCOCCC(C(=O)O)C(=O)N(c1ccc(F)cc1)C(C)C
InChIInChI=1S/C15H20FNO4/c1-10(2)17(12-6-4-11(16)5-7-12)14(18)13(15(19)20)8-9-21-3/h4-7,10,13H,8-9H2,1-3H3,(H,19,20)
InChIKeyNVJDPBZVPQKIBE-UHFFFAOYSA-N
XLogP2.30
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)-propan-2-ylcarbamoyl]-4-methoxybutanoic acid?
The IUPAC name of 2-[(4-fluorophenyl)-propan-2-ylcarbamoyl]-4-methoxybutanoic acid (CID 68510628) is 2-[(4-fluorophenyl)-propan-2-ylcarbamoyl]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[(4-fluorophenyl)-propan-2-ylcarbamoyl]-4-methoxybutanoic acid?
The canonical SMILES for 2-[(4-fluorophenyl)-propan-2-ylcarbamoyl]-4-methoxybutanoic acid is COCCC(C(=O)O)C(=O)N(c1ccc(F)cc1)C(C)C.
What is the InChIKey of 2-[(4-fluorophenyl)-propan-2-ylcarbamoyl]-4-methoxybutanoic acid?
The InChIKey is NVJDPBZVPQKIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO4/c1-10(2)17(12-6-4-11(16)5-7-12)14(18)13(15(19)20)8-9-21-3/h4-7,10,13H,8-9H2,1-3H3,(H,19,20).
What are the key properties of 2-[(4-fluorophenyl)-propan-2-ylcarbamoyl]-4-methoxybutanoic acid?
2-[(4-fluorophenyl)-propan-2-ylcarbamoyl]-4-methoxybutanoic acid has a molecular weight of 297.33 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)-propan-2-ylcarbamoyl]-4-methoxybutanoic acid is sourced from PubChem (CID 68510628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).