2-amino-3-(3-chloro-4-fluoro-N-methylanilino)-3-oxopropanoic acid

C10H10ClFN2O3 — CID 115179227

IUPAC2-amino-3-(3-chloro-4-fluoro-N-methylanilino)-3-oxopropanoic acid
SMILESCN(C(=O)C(N)C(=O)O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C10H10ClFN2O3/c1-14(9(15)8(13)10(16)17)5-2-3-7(12)6(11)4-5/h2-4,8H,13H2,1H3,(H,16,17)
InChIKeyVWJZAEFMJWDARZ-UHFFFAOYSA-N
MW260.65 g/mol
LogP0.85
Rot. Bonds3

About 2-amino-3-(3-chloro-4-fluoro-N-methylanilino)-3-oxopropanoic acid

2-amino-3-(3-chloro-4-fluoro-N-methylanilino)-3-oxopropanoic acid (PubChem CID 115179227) has the molecular formula C10H10ClFN2O3 and a molecular weight of 260.65 g/mol. Its IUPAC name is 2-amino-3-(3-chloro-4-fluoro-N-methylanilino)-3-oxopropanoic acid.

Molecular Properties

Compound Name2-amino-3-(3-chloro-4-fluoro-N-methylanilino)-3-oxopropanoic acid
PubChem CID115179227
Molecular FormulaC10H10ClFN2O3
Molecular Weight260.65 g/mol
Exact Mass260.04
IUPAC Name2-amino-3-(3-chloro-4-fluoro-N-methylanilino)-3-oxopropanoic acid
SMILESCN(C(=O)C(N)C(=O)O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C10H10ClFN2O3/c1-14(9(15)8(13)10(16)17)5-2-3-7(12)6(11)4-5/h2-4,8H,13H2,1H3,(H,16,17)
InChIKeyVWJZAEFMJWDARZ-UHFFFAOYSA-N
XLogP0.85
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.65
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2,2,2-trifluoro-N-methylacetamide
CID 115190199
2-amino-3-(3,4-dimethoxy-N-methylanilino)-3-oxopropanoic acid
CID 115179186
4-amino-N-(3-chloro-4-fluorophenyl)-N,3-dimethylbutanamide
CID 115156319
2-[(3-chloro-4-fluoro-N-methylanilino)methyl]butanoic acid
CID 115249832
2-amino-3-(3-bromo-4-methoxy-N-methylanilino)-3-oxopropanoic acid
CID 115179199
2-amino-3-[methyl-(2-methyl-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid
CID 115179238
(2S)-N-(3-chloro-4-fluorophenyl)-N-methyl-2-(2-oxopyrrolidin-1-yl)butanamide
CID 97337805
3-amino-4-(4-fluoro-N,3-dimethylanilino)-4-oxobutanoic acid
CID 115181260
2-amino-3-[(4-chlorophenyl)methyl-methylamino]-3-oxopropanoic acid
CID 115179376
3-[N-(2-carboxyethyl)-3-chloro-4-fluoroanilino]-2-methylpropanoic acid
CID 82319440
(E)-4-(3-chloro-4-fluoro-N-methylanilino)but-2-enoic acid
CID 115237024
2-[(3-chloro-4-fluorobenzoyl)-methylamino]acetic acid
CID 80502955

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-chloro-4-fluoro-N-methylanilino)-3-oxopropanoic acid?
The IUPAC name of 2-amino-3-(3-chloro-4-fluoro-N-methylanilino)-3-oxopropanoic acid (CID 115179227) is 2-amino-3-(3-chloro-4-fluoro-N-methylanilino)-3-oxopropanoic acid.
What is the SMILES notation for 2-amino-3-(3-chloro-4-fluoro-N-methylanilino)-3-oxopropanoic acid?
The canonical SMILES for 2-amino-3-(3-chloro-4-fluoro-N-methylanilino)-3-oxopropanoic acid is CN(C(=O)C(N)C(=O)O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-amino-3-(3-chloro-4-fluoro-N-methylanilino)-3-oxopropanoic acid?
The InChIKey is VWJZAEFMJWDARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFN2O3/c1-14(9(15)8(13)10(16)17)5-2-3-7(12)6(11)4-5/h2-4,8H,13H2,1H3,(H,16,17).
What are the key properties of 2-amino-3-(3-chloro-4-fluoro-N-methylanilino)-3-oxopropanoic acid?
2-amino-3-(3-chloro-4-fluoro-N-methylanilino)-3-oxopropanoic acid has a molecular weight of 260.65 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-chloro-4-fluoro-N-methylanilino)-3-oxopropanoic acid is sourced from PubChem (CID 115179227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).