3-(cyclopropylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid

C14H16FNO3 — CID 82322744

IUPAC3-(cyclopropylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid
SMILESCc1cc(C(=O)C(CC(=O)O)NC2CC2)ccc1F
InChIInChI=1S/C14H16FNO3/c1-8-6-9(2-5-11(8)15)14(19)12(7-13(17)18)16-10-3-4-10/h2,5-6,10,12,16H,3-4,7H2,1H3,(H,17,18)
InChIKeyQQSASDWYHXWRLP-UHFFFAOYSA-N
MW265.28 g/mol
LogP1.91
Rot. Bonds6

About 3-(cyclopropylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid

3-(cyclopropylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid (PubChem CID 82322744) has the molecular formula C14H16FNO3 and a molecular weight of 265.28 g/mol. Its IUPAC name is 3-(cyclopropylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-(cyclopropylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid
PubChem CID82322744
Molecular FormulaC14H16FNO3
Molecular Weight265.28 g/mol
Exact Mass265.11
IUPAC Name3-(cyclopropylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid
SMILESCc1cc(C(=O)C(CC(=O)O)NC2CC2)ccc1F
InChIInChI=1S/C14H16FNO3/c1-8-6-9(2-5-11(8)15)14(19)12(7-13(17)18)16-10-3-4-10/h2,5-6,10,12,16H,3-4,7H2,1H3,(H,17,18)
InChIKeyQQSASDWYHXWRLP-UHFFFAOYSA-N
XLogP1.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(cyclopropylamino)-4-(4-methoxy-3-methylphenyl)-4-oxobutanoic acid
CID 82322506
4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoic acid
CID 82322731
4-(4-fluoro-3-methylphenyl)-3-(3-methylbutylamino)-4-oxobutanoic acid
CID 82322745
3-(butylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid
CID 82322733
3-(cyclopropylamino)-4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid
CID 82322560
methyl 3-(cyclopropylamino)-4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 82347625
3-(cyclopropylamino)-4-[4-(2-methylpropyl)phenyl]-4-oxobutanoic acid
CID 82322826
4-(cyclopropylamino)-5-(4-methoxy-3-methylphenyl)-5-oxopentanoic acid
CID 82348296
methyl 3-(cyclopropylamino)-4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate
CID 82349976
methyl 4-(4-fluoro-3-methylphenyl)-3-(methylamino)-4-oxobutanoate
CID 82348988
3-(cyclopropylamino)-1-(4-fluoro-3-methylphenyl)propan-1-one
CID 94258396
4-(3,4-difluorophenyl)-4-oxo-3-(propan-2-ylamino)butanoic acid
CID 82322868

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid?
The IUPAC name of 3-(cyclopropylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid (CID 82322744) is 3-(cyclopropylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 3-(cyclopropylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid?
The canonical SMILES for 3-(cyclopropylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid is Cc1cc(C(=O)C(CC(=O)O)NC2CC2)ccc1F.
What is the InChIKey of 3-(cyclopropylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid?
The InChIKey is QQSASDWYHXWRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO3/c1-8-6-9(2-5-11(8)15)14(19)12(7-13(17)18)16-10-3-4-10/h2,5-6,10,12,16H,3-4,7H2,1H3,(H,17,18).
What are the key properties of 3-(cyclopropylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid?
3-(cyclopropylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid has a molecular weight of 265.28 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 82322744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).