3-[(5-chloro-2-fluorophenyl)methyl-methylamino]-2-methyl-3-oxopropanoic acid

C12H13ClFNO3 — CID 122066492

IUPAC3-[(5-chloro-2-fluorophenyl)methyl-methylamino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N(C)Cc1cc(Cl)ccc1F
InChIInChI=1S/C12H13ClFNO3/c1-7(12(17)18)11(16)15(2)6-8-5-9(13)3-4-10(8)14/h3-5,7H,6H2,1-2H3,(H,17,18)
InChIKeyLVWYCWJPYHUYRT-UHFFFAOYSA-N
MW273.69 g/mol
LogP2.16
Rot. Bonds4

About 3-[(5-chloro-2-fluorophenyl)methyl-methylamino]-2-methyl-3-oxopropanoic acid

3-[(5-chloro-2-fluorophenyl)methyl-methylamino]-2-methyl-3-oxopropanoic acid (PubChem CID 122066492) has the molecular formula C12H13ClFNO3 and a molecular weight of 273.69 g/mol. Its IUPAC name is 3-[(5-chloro-2-fluorophenyl)methyl-methylamino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(5-chloro-2-fluorophenyl)methyl-methylamino]-2-methyl-3-oxopropanoic acid
PubChem CID122066492
Molecular FormulaC12H13ClFNO3
Molecular Weight273.69 g/mol
Exact Mass273.06
IUPAC Name3-[(5-chloro-2-fluorophenyl)methyl-methylamino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N(C)Cc1cc(Cl)ccc1F
InChIInChI=1S/C12H13ClFNO3/c1-7(12(17)18)11(16)15(2)6-8-5-9(13)3-4-10(8)14/h3-5,7H,6H2,1-2H3,(H,17,18)
InChIKeyLVWYCWJPYHUYRT-UHFFFAOYSA-N
XLogP2.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.69
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chloro-2-fluorophenyl)-2-methylpropanoic acid
CID 83402731
N-[(5-chloro-2-fluorophenyl)methyl]-2-hydroxy-N,2-dimethylpropanamide
CID 115178864
N-[(5-chloro-2-fluorophenyl)methyl]-1-cyano-N-methylformamide
CID 115172372
N-[(5-chloro-2-fluorophenyl)methyl]-N-methyl-3-oxobutanamide
CID 115176479
3-[benzyl(methyl)amino]-2-methyl-3-oxopropanoic acid
CID 22443965
2-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N,3-dimethylpentanamide
CID 119764798
2-[[2-(5-chloro-2-fluorophenyl)acetyl]-methylamino]acetic acid
CID 82484267
1-(5-chloro-2-fluorophenyl)-N-(2-hydroxypropyl)-N-methylmethanesulfonamide
CID 75520048
3-(5-chloro-2-fluorophenyl)-2-hydroxypropanoic acid
CID 83441782
2-[carboxymethyl-[(5-chloro-2-fluorophenyl)methyl]amino]acetic acid
CID 114866921
N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-2-phenoxypropanamide
CID 55580788
(2S,3S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-hydroxy-N,3-dimethylpentanamide
CID 166372216

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-fluorophenyl)methyl-methylamino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[(5-chloro-2-fluorophenyl)methyl-methylamino]-2-methyl-3-oxopropanoic acid (CID 122066492) is 3-[(5-chloro-2-fluorophenyl)methyl-methylamino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[(5-chloro-2-fluorophenyl)methyl-methylamino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[(5-chloro-2-fluorophenyl)methyl-methylamino]-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)N(C)Cc1cc(Cl)ccc1F.
What is the InChIKey of 3-[(5-chloro-2-fluorophenyl)methyl-methylamino]-2-methyl-3-oxopropanoic acid?
The InChIKey is LVWYCWJPYHUYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO3/c1-7(12(17)18)11(16)15(2)6-8-5-9(13)3-4-10(8)14/h3-5,7H,6H2,1-2H3,(H,17,18).
What are the key properties of 3-[(5-chloro-2-fluorophenyl)methyl-methylamino]-2-methyl-3-oxopropanoic acid?
3-[(5-chloro-2-fluorophenyl)methyl-methylamino]-2-methyl-3-oxopropanoic acid has a molecular weight of 273.69 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-fluorophenyl)methyl-methylamino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 122066492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).