3-(5-chloro-2-fluorophenyl)-2-(methylamino)-3-oxopropanoic acid

C10H9ClFNO3 — CID 116924216

IUPAC3-(5-chloro-2-fluorophenyl)-2-(methylamino)-3-oxopropanoic acid
SMILESCNC(C(=O)O)C(=O)c1cc(Cl)ccc1F
InChIInChI=1S/C10H9ClFNO3/c1-13-8(10(15)16)9(14)6-4-5(11)2-3-7(6)12/h2-4,8,13H,1H3,(H,15,16)
InChIKeyIUYAHDJNYCOVRU-UHFFFAOYSA-N
MW245.64 g/mol
LogP1.33
Rot. Bonds4

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

3-(5-chloro-2-fluorophenyl)-2-(methylamino)-3-oxopropanoic acid (PubChem CID 116924216) has the molecular formula C10H9ClFNO3 and a molecular weight of 245.64 g/mol. Its IUPAC name is 3-(5-chloro-2-fluorophenyl)-2-(methylamino)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(5-chloro-2-fluorophenyl)-2-(methylamino)-3-oxopropanoic acid
PubChem CID116924216
Molecular FormulaC10H9ClFNO3
Molecular Weight245.64 g/mol
Exact Mass245.03
IUPAC Name3-(5-chloro-2-fluorophenyl)-2-(methylamino)-3-oxopropanoic acid
SMILESCNC(C(=O)O)C(=O)c1cc(Cl)ccc1F
InChIInChI=1S/C10H9ClFNO3/c1-13-8(10(15)16)9(14)6-4-5(11)2-3-7(6)12/h2-4,8,13H,1H3,(H,15,16)
InChIKeyIUYAHDJNYCOVRU-UHFFFAOYSA-N
XLogP1.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.64
LogP ≤ 51.33
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

1-(5-chloro-2-fluorophenyl)-2-hydroxy-3-(methylamino)propan-1-one
CID 116826788
2-(5-chloro-2-fluorobenzoyl)-3-methylbutanenitrile
CID 61312210
5-chloro-2-fluorobenzoyl chloride
CID 2773604
2-[[(5-chloro-2-fluorobenzoyl)amino]methyl]butanoic acid
CID 65217744
2-[(5-chloro-2-fluorobenzoyl)amino]pentanoic acid
CID 43630351
methyl 2-(5-chloro-2-fluorophenyl)-2-oxoacetate
CID 116919136
5-chloro-2-fluoro-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide
CID 92538270
2-[(5-chloro-2-fluorobenzoyl)amino]-2-methylbutanoic acid
CID 79792917
ethyl 2-(5-chloro-2-fluorobenzoyl)pentanoate
CID 114887658
5-chloro-2-fluoro-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 32559967
2-[(2,4-dichlorobenzoyl)amino]propanedioic acid
CID 68576201
methyl 5-(2,5-difluorophenyl)-4-(methylamino)-5-oxopentanoate
CID 82349449

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-fluorophenyl)-2-(methylamino)-3-oxopropanoic acid?
The IUPAC name of 3-(5-chloro-2-fluorophenyl)-2-(methylamino)-3-oxopropanoic acid (CID 116924216) is 3-(5-chloro-2-fluorophenyl)-2-(methylamino)-3-oxopropanoic acid.
What is the SMILES notation for 3-(5-chloro-2-fluorophenyl)-2-(methylamino)-3-oxopropanoic acid?
The canonical SMILES for 3-(5-chloro-2-fluorophenyl)-2-(methylamino)-3-oxopropanoic acid is CNC(C(=O)O)C(=O)c1cc(Cl)ccc1F.
What is the InChIKey of 3-(5-chloro-2-fluorophenyl)-2-(methylamino)-3-oxopropanoic acid?
The InChIKey is IUYAHDJNYCOVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFNO3/c1-13-8(10(15)16)9(14)6-4-5(11)2-3-7(6)12/h2-4,8,13H,1H3,(H,15,16).
What are the key properties of 3-(5-chloro-2-fluorophenyl)-2-(methylamino)-3-oxopropanoic acid?
3-(5-chloro-2-fluorophenyl)-2-(methylamino)-3-oxopropanoic acid has a molecular weight of 245.64 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-fluorophenyl)-2-(methylamino)-3-oxopropanoic acid is sourced from PubChem (CID 116924216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).