5-(2-fluoro-5-methylphenyl)-4-formamidopentanoic acid

C13H16FNO3 — CID 114055272

IUPAC5-(2-fluoro-5-methylphenyl)-4-formamidopentanoic acid
SMILESCc1ccc(F)c(CC(CCC(=O)O)NC=O)c1
InChIInChI=1S/C13H16FNO3/c1-9-2-4-12(14)10(6-9)7-11(15-8-16)3-5-13(17)18/h2,4,6,8,11H,3,5,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyYVASVMWUNURCNQ-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.66
Rot. Bonds7

About 5-(2-fluoro-5-methylphenyl)-4-formamidopentanoic acid

5-(2-fluoro-5-methylphenyl)-4-formamidopentanoic acid (PubChem CID 114055272) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 5-(2-fluoro-5-methylphenyl)-4-formamidopentanoic acid.

Molecular Properties

Compound Name5-(2-fluoro-5-methylphenyl)-4-formamidopentanoic acid
PubChem CID114055272
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name5-(2-fluoro-5-methylphenyl)-4-formamidopentanoic acid
SMILESCc1ccc(F)c(CC(CCC(=O)O)NC=O)c1
InChIInChI=1S/C13H16FNO3/c1-9-2-4-12(14)10(6-9)7-11(15-8-16)3-5-13(17)18/h2,4,6,8,11H,3,5,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyYVASVMWUNURCNQ-UHFFFAOYSA-N
XLogP1.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-5-methylphenyl)-4-formamidopentanoic acid?
The IUPAC name of 5-(2-fluoro-5-methylphenyl)-4-formamidopentanoic acid (CID 114055272) is 5-(2-fluoro-5-methylphenyl)-4-formamidopentanoic acid.
What is the SMILES notation for 5-(2-fluoro-5-methylphenyl)-4-formamidopentanoic acid?
The canonical SMILES for 5-(2-fluoro-5-methylphenyl)-4-formamidopentanoic acid is Cc1ccc(F)c(CC(CCC(=O)O)NC=O)c1.
What is the InChIKey of 5-(2-fluoro-5-methylphenyl)-4-formamidopentanoic acid?
The InChIKey is YVASVMWUNURCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-9-2-4-12(14)10(6-9)7-11(15-8-16)3-5-13(17)18/h2,4,6,8,11H,3,5,7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 5-(2-fluoro-5-methylphenyl)-4-formamidopentanoic acid?
5-(2-fluoro-5-methylphenyl)-4-formamidopentanoic acid has a molecular weight of 253.27 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-5-methylphenyl)-4-formamidopentanoic acid is sourced from PubChem (CID 114055272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).