3-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-2-methoxy-2-methyl-3-oxopropanoic acid

C13H14Cl2FNO4 — CID 146135575

IUPAC3-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-2-methoxy-2-methyl-3-oxopropanoic acid
SMILESCOC(C)(C(=O)O)C(=O)NC(C)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C13H14Cl2FNO4/c1-6(7-4-10(16)9(15)5-8(7)14)17-11(18)13(2,21-3)12(19)20/h4-6H,1-3H3,(H,17,18)(H,19,20)
InChIKeyIHUNULHEWSGRGP-UHFFFAOYSA-N
MW338.16 g/mol
LogP2.80
Rot. Bonds5

About 3-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-2-methoxy-2-methyl-3-oxopropanoic acid

3-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-2-methoxy-2-methyl-3-oxopropanoic acid (PubChem CID 146135575) has the molecular formula C13H14Cl2FNO4 and a molecular weight of 338.16 g/mol. Its IUPAC name is 3-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-2-methoxy-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-2-methoxy-2-methyl-3-oxopropanoic acid
PubChem CID146135575
Molecular FormulaC13H14Cl2FNO4
Molecular Weight338.16 g/mol
Exact Mass337.03
IUPAC Name3-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-2-methoxy-2-methyl-3-oxopropanoic acid
SMILESCOC(C)(C(=O)O)C(=O)NC(C)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C13H14Cl2FNO4/c1-6(7-4-10(16)9(15)5-8(7)14)17-11(18)13(2,21-3)12(19)20/h4-6H,1-3H3,(H,17,18)(H,19,20)
InChIKeyIHUNULHEWSGRGP-UHFFFAOYSA-N
XLogP2.80
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]acetate
CID 43228865
1-tert-butyl-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-5-methylpyrazole-3-carboxamide
CID 112834271
tert-butyl N-[4-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-4-oxobutyl]carbamate
CID 9187263
4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]benzoic acid
CID 43774350
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-methoxypiperidine-4-carboxamide
CID 119686419
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(diethylamino)acetamide
CID 112799664
1-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[(4-methoxyphenyl)methyl]urea
CID 9440470
N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(2-fluorophenoxy)acetamide
CID 8795213
1-(2,4-dichloro-5-fluorophenyl)-N-ethoxyethanamine
CID 82709029
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-methylsulfonylbenzamide
CID 51150883
7-amino-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]heptanamide;hydrochloride
CID 119686390
N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]oxane-4-carboxamide
CID 30972064

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-2-methoxy-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-2-methoxy-2-methyl-3-oxopropanoic acid (CID 146135575) is 3-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-2-methoxy-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-2-methoxy-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-2-methoxy-2-methyl-3-oxopropanoic acid is COC(C)(C(=O)O)C(=O)NC(C)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of 3-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-2-methoxy-2-methyl-3-oxopropanoic acid?
The InChIKey is IHUNULHEWSGRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2FNO4/c1-6(7-4-10(16)9(15)5-8(7)14)17-11(18)13(2,21-3)12(19)20/h4-6H,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 3-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-2-methoxy-2-methyl-3-oxopropanoic acid?
3-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-2-methoxy-2-methyl-3-oxopropanoic acid has a molecular weight of 338.16 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-2-methoxy-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 146135575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).