3-(cyclopropylamino)-4-(4-methoxyphenyl)-4-oxobutanoic acid

C14H17NO4 — CID 82322525

IUPAC3-(cyclopropylamino)-4-(4-methoxyphenyl)-4-oxobutanoic acid
SMILESCOc1ccc(C(=O)C(CC(=O)O)NC2CC2)cc1
InChIInChI=1S/C14H17NO4/c1-19-11-6-2-9(3-7-11)14(18)12(8-13(16)17)15-10-4-5-10/h2-3,6-7,10,12,15H,4-5,8H2,1H3,(H,16,17)
InChIKeyQKAYTVTVNTZQPN-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.47
Rot. Bonds7

About 3-(cyclopropylamino)-4-(4-methoxyphenyl)-4-oxobutanoic acid

3-(cyclopropylamino)-4-(4-methoxyphenyl)-4-oxobutanoic acid (PubChem CID 82322525) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 3-(cyclopropylamino)-4-(4-methoxyphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-(cyclopropylamino)-4-(4-methoxyphenyl)-4-oxobutanoic acid
PubChem CID82322525
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name3-(cyclopropylamino)-4-(4-methoxyphenyl)-4-oxobutanoic acid
SMILESCOc1ccc(C(=O)C(CC(=O)O)NC2CC2)cc1
InChIInChI=1S/C14H17NO4/c1-19-11-6-2-9(3-7-11)14(18)12(8-13(16)17)15-10-4-5-10/h2-3,6-7,10,12,15H,4-5,8H2,1H3,(H,16,17)
InChIKeyQKAYTVTVNTZQPN-UHFFFAOYSA-N
XLogP1.47
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(cyclopropylamino)-4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid
CID 82322560
4-(4-methoxyphenyl)-3-(methylamino)-4-oxobutanoic acid
CID 82322522
3-(cyclopropylamino)-4-(4-methoxy-3-methylphenyl)-4-oxobutanoic acid
CID 82322506
3-(cyclopropylamino)-4-[4-(2-methylpropyl)phenyl]-4-oxobutanoic acid
CID 82322826
4-(4-methoxyphenyl)-3-(2-methylpropylamino)-4-oxobutanoic acid
CID 82322512
3-(cyclohexylamino)-4-(4-methylphenyl)-4-oxobutanoic acid
CID 82322304
methyl 3-(cyclopropylamino)-4-(4-ethylphenyl)-4-oxobutanoate
CID 82347728
methyl 3-(cyclopropylamino)-4-oxo-4-(4-propylphenyl)butanoate
CID 82349366
4-(cyclopropylamino)-5-(4-methoxy-3-methylphenyl)-5-oxopentanoic acid
CID 82348296
methyl 3-(cyclopropylamino)-4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 82347625
(2S)-2-(4-methoxybenzoyl)oxybutanedioic acid
CID 143010204
methyl 3-(cyclopropylamino)-4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate
CID 82349976

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylamino)-4-(4-methoxyphenyl)-4-oxobutanoic acid?
The IUPAC name of 3-(cyclopropylamino)-4-(4-methoxyphenyl)-4-oxobutanoic acid (CID 82322525) is 3-(cyclopropylamino)-4-(4-methoxyphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 3-(cyclopropylamino)-4-(4-methoxyphenyl)-4-oxobutanoic acid?
The canonical SMILES for 3-(cyclopropylamino)-4-(4-methoxyphenyl)-4-oxobutanoic acid is COc1ccc(C(=O)C(CC(=O)O)NC2CC2)cc1.
What is the InChIKey of 3-(cyclopropylamino)-4-(4-methoxyphenyl)-4-oxobutanoic acid?
The InChIKey is QKAYTVTVNTZQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-19-11-6-2-9(3-7-11)14(18)12(8-13(16)17)15-10-4-5-10/h2-3,6-7,10,12,15H,4-5,8H2,1H3,(H,16,17).
What are the key properties of 3-(cyclopropylamino)-4-(4-methoxyphenyl)-4-oxobutanoic acid?
3-(cyclopropylamino)-4-(4-methoxyphenyl)-4-oxobutanoic acid has a molecular weight of 263.29 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylamino)-4-(4-methoxyphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 82322525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).