4-[2-(2-fluorophenoxy)ethyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid

C15H18FNO4 — CID 76992870

IUPAC4-[2-(2-fluorophenoxy)ethyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N(C)CCOc1ccccc1F
InChIInChI=1S/C15H18FNO4/c1-10(11(2)15(19)20)14(18)17(3)8-9-21-13-7-5-4-6-12(13)16/h4-7H,8-9H2,1-3H3,(H,19,20)
InChIKeyCLRDHWOLCYTEDW-UHFFFAOYSA-N
MW295.31 g/mol
LogP2.08
Rot. Bonds6

About 4-[2-(2-fluorophenoxy)ethyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid

4-[2-(2-fluorophenoxy)ethyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76992870) has the molecular formula C15H18FNO4 and a molecular weight of 295.31 g/mol. Its IUPAC name is 4-[2-(2-fluorophenoxy)ethyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[2-(2-fluorophenoxy)ethyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76992870
Molecular FormulaC15H18FNO4
Molecular Weight295.31 g/mol
Exact Mass295.12
IUPAC Name4-[2-(2-fluorophenoxy)ethyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N(C)CCOc1ccccc1F
InChIInChI=1S/C15H18FNO4/c1-10(11(2)15(19)20)14(18)17(3)8-9-21-13-7-5-4-6-12(13)16/h4-7H,8-9H2,1-3H3,(H,19,20)
InChIKeyCLRDHWOLCYTEDW-UHFFFAOYSA-N
XLogP2.08
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(2-fluorophenoxy)-N,N-dimethylbutan-1-amine;oxalic acid
CID 2935506
6-[2-(2-fluorophenoxy)ethyl-methylamino]-6-oxohexanoic acid
CID 60952825
4-(2-fluorophenoxy)butan-2-one
CID 28948853
N-[2-(2-fluorophenoxy)ethyl]-N-methyl-2-phenoxybenzamide
CID 18282160
(2S)-2-amino-N-[2-(2-fluorophenoxy)ethyl]-N-methylbutanamide;hydrochloride
CID 119274507
5-chloro-N-[2-(2-fluorophenoxy)ethyl]-N-methylpentanamide
CID 54875239
3-fluoro-N-[2-(2-fluorophenoxy)ethyl]-N-methylbenzamide
CID 134044702
4-amino-N-[2-(2-fluorophenoxy)ethyl]-N,2-dimethylbutanamide
CID 80542832
2-amino-N-[2-(2-fluorophenoxy)ethyl]-N,2-dimethylbutanamide
CID 79805740
(2R)-2-amino-N-[2-(2-fluorophenoxy)ethyl]-N-methylpentanamide
CID 93368342
1-amino-N-[2-(2-fluorophenoxy)ethyl]-N-methylcyclopentane-1-carboxamide
CID 60938352
(2S)-2-amino-N-[2-(2-fluorophenoxy)ethyl]-N-methylpentanamide
CID 93368341

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-fluorophenoxy)ethyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[2-(2-fluorophenoxy)ethyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76992870) is 4-[2-(2-fluorophenoxy)ethyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[2-(2-fluorophenoxy)ethyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[2-(2-fluorophenoxy)ethyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)N(C)CCOc1ccccc1F.
What is the InChIKey of 4-[2-(2-fluorophenoxy)ethyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is CLRDHWOLCYTEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO4/c1-10(11(2)15(19)20)14(18)17(3)8-9-21-13-7-5-4-6-12(13)16/h4-7H,8-9H2,1-3H3,(H,19,20).
What are the key properties of 4-[2-(2-fluorophenoxy)ethyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[2-(2-fluorophenoxy)ethyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 295.31 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-fluorophenoxy)ethyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76992870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).