3-[(2-fluorophenyl)methylamino]-2-methyl-3-oxopropanoic acid

C11H12FNO3 — CID 114897168

IUPAC3-[(2-fluorophenyl)methylamino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)NCc1ccccc1F
InChIInChI=1S/C11H12FNO3/c1-7(11(15)16)10(14)13-6-8-4-2-3-5-9(8)12/h2-5,7H,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyZGJRRSKADCOWBG-UHFFFAOYSA-N
MW225.22 g/mol
LogP1.16
Rot. Bonds4

About 3-[(2-fluorophenyl)methylamino]-2-methyl-3-oxopropanoic acid

3-[(2-fluorophenyl)methylamino]-2-methyl-3-oxopropanoic acid (PubChem CID 114897168) has the molecular formula C11H12FNO3 and a molecular weight of 225.22 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methylamino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methylamino]-2-methyl-3-oxopropanoic acid
PubChem CID114897168
Molecular FormulaC11H12FNO3
Molecular Weight225.22 g/mol
Exact Mass225.08
IUPAC Name3-[(2-fluorophenyl)methylamino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)NCc1ccccc1F
InChIInChI=1S/C11H12FNO3/c1-7(11(15)16)10(14)13-6-8-4-2-3-5-9(8)12/h2-5,7H,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyZGJRRSKADCOWBG-UHFFFAOYSA-N
XLogP1.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 51.16
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

(2S)-2-amino-N-[(2-fluorophenyl)methyl]butanamide
CID 79025489
3-[[2-(diethylaminomethyl)phenyl]methylamino]-2-methyl-3-oxopropanoic acid
CID 114897128
2-[(2-fluorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride
CID 163331541
(2S)-N-[(2-fluorophenyl)methyl]-2-[methyl(propyl)amino]propanamide
CID 95262158
(2R)-2-[[2-(2-fluorophenyl)acetyl]amino]propanoic acid
CID 30120740
N-[(2-fluorophenyl)methyl]carbamoyl bromide
CID 115193660
4-[(2-fluorophenyl)methylamino]-2-methylbutanoic acid
CID 115220769
3-amino-N-[(2-fluorophenyl)methyl]butanamide;hydrochloride
CID 119679706
(2R)-N-[(2-fluorophenyl)methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 26002082
N-[(2-fluorophenyl)methyl]-2-(1-phenylethylamino)acetamide
CID 78695034
3-(1-benzothiophen-3-ylmethylamino)-2-methyl-3-oxopropanoic acid
CID 115164300
2-amino-N-[(2-fluorophenyl)methyl]-4-phenylbutanamide
CID 114924929

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methylamino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[(2-fluorophenyl)methylamino]-2-methyl-3-oxopropanoic acid (CID 114897168) is 3-[(2-fluorophenyl)methylamino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[(2-fluorophenyl)methylamino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[(2-fluorophenyl)methylamino]-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)NCc1ccccc1F.
What is the InChIKey of 3-[(2-fluorophenyl)methylamino]-2-methyl-3-oxopropanoic acid?
The InChIKey is ZGJRRSKADCOWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO3/c1-7(11(15)16)10(14)13-6-8-4-2-3-5-9(8)12/h2-5,7H,6H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-[(2-fluorophenyl)methylamino]-2-methyl-3-oxopropanoic acid?
3-[(2-fluorophenyl)methylamino]-2-methyl-3-oxopropanoic acid has a molecular weight of 225.22 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methylamino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114897168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).