2-[(3-fluorophenyl)methylcarbamoyl]-3-methylbutanoic acid

C13H16FNO3 — CID 115186223

IUPAC2-[(3-fluorophenyl)methylcarbamoyl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)C(=O)NCc1cccc(F)c1
InChIInChI=1S/C13H16FNO3/c1-8(2)11(13(17)18)12(16)15-7-9-4-3-5-10(14)6-9/h3-6,8,11H,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyHHTLBYINUSESQC-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.80
Rot. Bonds5

About 2-[(3-fluorophenyl)methylcarbamoyl]-3-methylbutanoic acid

2-[(3-fluorophenyl)methylcarbamoyl]-3-methylbutanoic acid (PubChem CID 115186223) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methylcarbamoyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methylcarbamoyl]-3-methylbutanoic acid
PubChem CID115186223
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name2-[(3-fluorophenyl)methylcarbamoyl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)C(=O)NCc1cccc(F)c1
InChIInChI=1S/C13H16FNO3/c1-8(2)11(13(17)18)12(16)15-7-9-4-3-5-10(14)6-9/h3-6,8,11H,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyHHTLBYINUSESQC-UHFFFAOYSA-N
XLogP1.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[(3-fluorophenyl)methyl]propanamide
CID 43123316
2-[(3-fluorophenyl)methylamino]propanoic acid
CID 16768986
(2S)-2-(3-benzoylphenyl)-N-[(3-fluorophenyl)methyl]propanamide
CID 98001029
4-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]benzoic acid
CID 119165629
3-[(3-fluorophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 55007271
4-[(3-fluorophenyl)methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 43529770
2-[2-(4-fluorophenyl)ethylcarbamoyl]-3-methylbutanoic acid
CID 115186267
1-[(3-fluorophenyl)methyl]-3-(2-hydroxypropyl)urea
CID 117235352
2-fluoro-N-[1-[(3-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 46447828
2-[[(3-fluorophenyl)methylcarbamoylamino]methyl]butanoic acid
CID 65218757
2-methyl-N-[[3-[(2-methylpropanoylamino)methyl]phenyl]methyl]propanamide
CID 4168870
(2R)-2-[(3-fluorophenyl)methylamino]-N-methylpropanamide
CID 28970574

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methylcarbamoyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(3-fluorophenyl)methylcarbamoyl]-3-methylbutanoic acid (CID 115186223) is 2-[(3-fluorophenyl)methylcarbamoyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(3-fluorophenyl)methylcarbamoyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(3-fluorophenyl)methylcarbamoyl]-3-methylbutanoic acid is CC(C)C(C(=O)O)C(=O)NCc1cccc(F)c1.
What is the InChIKey of 2-[(3-fluorophenyl)methylcarbamoyl]-3-methylbutanoic acid?
The InChIKey is HHTLBYINUSESQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-8(2)11(13(17)18)12(16)15-7-9-4-3-5-10(14)6-9/h3-6,8,11H,7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(3-fluorophenyl)methylcarbamoyl]-3-methylbutanoic acid?
2-[(3-fluorophenyl)methylcarbamoyl]-3-methylbutanoic acid has a molecular weight of 253.27 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methylcarbamoyl]-3-methylbutanoic acid is sourced from PubChem (CID 115186223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).