5-(ethylamino)-4-(4-fluorophenyl)-5-oxopentanoic acid

C13H16FNO3 — CID 112516346

IUPAC5-(ethylamino)-4-(4-fluorophenyl)-5-oxopentanoic acid
SMILESCCNC(=O)C(CCC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C13H16FNO3/c1-2-15-13(18)11(7-8-12(16)17)9-3-5-10(14)6-4-9/h3-6,11H,2,7-8H2,1H3,(H,15,18)(H,16,17)
InChIKeyVKKPULAVMLLRQU-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.91
Rot. Bonds6

About 5-(ethylamino)-4-(4-fluorophenyl)-5-oxopentanoic acid

5-(ethylamino)-4-(4-fluorophenyl)-5-oxopentanoic acid (PubChem CID 112516346) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 5-(ethylamino)-4-(4-fluorophenyl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(ethylamino)-4-(4-fluorophenyl)-5-oxopentanoic acid
PubChem CID112516346
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name5-(ethylamino)-4-(4-fluorophenyl)-5-oxopentanoic acid
SMILESCCNC(=O)C(CCC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C13H16FNO3/c1-2-15-13(18)11(7-8-12(16)17)9-3-5-10(14)6-4-9/h3-6,11H,2,7-8H2,1H3,(H,15,18)(H,16,17)
InChIKeyVKKPULAVMLLRQU-UHFFFAOYSA-N
XLogP1.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-amino-N-ethyl-2-(4-fluorophenyl)pentanamide
CID 112515678
3-amino-N-ethyl-2-(4-fluorophenyl)propanamide;hydrochloride
CID 120616335
4-(4-fluorophenyl)-5-methoxy-5-oxopentanoic acid
CID 141006930
4-[2-(4-fluorophenyl)butanoylamino]butanoic acid
CID 120513410
4-(2-chlorophenyl)-5-(ethylamino)-5-oxopentanoic acid
CID 112517517
4-acetamido-4-(4-fluorophenyl)butanoic acid
CID 110671651
4-amino-2-(4-fluorophenyl)-N-(2-methylpropyl)butanamide
CID 112516304
(2R)-N-ethyl-3-(4-fluorophenyl)-2-methylpropanamide
CID 143947459
2-[2-(4-fluorophenyl)butanoylamino]butanoic acid
CID 120523263
2-(4-fluorophenyl)-5-oxo-5-(propan-2-ylamino)pentanoic acid
CID 112517412
3-[2-(4-fluorophenyl)butanoylamino]-2-phenylpropanoic acid
CID 120528828
N-ethyl-3-hydroxy-2-phenylpropanamide
CID 13215112

Frequently Asked Questions

What is the IUPAC name of 5-(ethylamino)-4-(4-fluorophenyl)-5-oxopentanoic acid?
The IUPAC name of 5-(ethylamino)-4-(4-fluorophenyl)-5-oxopentanoic acid (CID 112516346) is 5-(ethylamino)-4-(4-fluorophenyl)-5-oxopentanoic acid.
What is the SMILES notation for 5-(ethylamino)-4-(4-fluorophenyl)-5-oxopentanoic acid?
The canonical SMILES for 5-(ethylamino)-4-(4-fluorophenyl)-5-oxopentanoic acid is CCNC(=O)C(CCC(=O)O)c1ccc(F)cc1.
What is the InChIKey of 5-(ethylamino)-4-(4-fluorophenyl)-5-oxopentanoic acid?
The InChIKey is VKKPULAVMLLRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-2-15-13(18)11(7-8-12(16)17)9-3-5-10(14)6-4-9/h3-6,11H,2,7-8H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 5-(ethylamino)-4-(4-fluorophenyl)-5-oxopentanoic acid?
5-(ethylamino)-4-(4-fluorophenyl)-5-oxopentanoic acid has a molecular weight of 253.27 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethylamino)-4-(4-fluorophenyl)-5-oxopentanoic acid is sourced from PubChem (CID 112516346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).