methyl 4-(3,4-dimethylphenyl)-3-(2-hydroxyethylamino)-4-oxobutanoate

C15H21NO4 — CID 82347613

IUPACmethyl 4-(3,4-dimethylphenyl)-3-(2-hydroxyethylamino)-4-oxobutanoate
SMILESCOC(=O)CC(NCCO)C(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C15H21NO4/c1-10-4-5-12(8-11(10)2)15(19)13(16-6-7-17)9-14(18)20-3/h4-5,8,13,16-17H,6-7,9H2,1-3H3
InChIKeyAUGBTCODFRZFSJ-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.00
Rot. Bonds7

About methyl 4-(3,4-dimethylphenyl)-3-(2-hydroxyethylamino)-4-oxobutanoate

methyl 4-(3,4-dimethylphenyl)-3-(2-hydroxyethylamino)-4-oxobutanoate (PubChem CID 82347613) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl 4-(3,4-dimethylphenyl)-3-(2-hydroxyethylamino)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(3,4-dimethylphenyl)-3-(2-hydroxyethylamino)-4-oxobutanoate
PubChem CID82347613
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namemethyl 4-(3,4-dimethylphenyl)-3-(2-hydroxyethylamino)-4-oxobutanoate
SMILESCOC(=O)CC(NCCO)C(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C15H21NO4/c1-10-4-5-12(8-11(10)2)15(19)13(16-6-7-17)9-14(18)20-3/h4-5,8,13,16-17H,6-7,9H2,1-3H3
InChIKeyAUGBTCODFRZFSJ-UHFFFAOYSA-N
XLogP1.00
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(2,3-dihydro-1H-inden-5-yl)-3-(2-hydroxyethylamino)-4-oxobutanoate
CID 82348858
methyl 3-(cyclopropylamino)-4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 82347625
methyl 4-[4-(dimethylamino)phenyl]-3-(2-hydroxyethylamino)-4-oxobutanoate
CID 82349138
methyl 4-(4-methoxy-3-methylphenyl)-4-oxo-3-(propan-2-ylamino)butanoate
CID 82348268
3-(2-carboxyethylamino)-4-(3,4-dimethylphenyl)-4-oxobutanoic acid
CID 82347609
methyl 4-(4-methylphenyl)-4-oxo-3-(propylamino)butanoate
CID 82347471
methyl 4-(4-fluoro-3-methylphenyl)-3-(methylamino)-4-oxobutanoate
CID 82348988
methyl 3-[2-(dimethylamino)ethylamino]-4-(4-methylphenyl)-4-oxobutanoate
CID 82347484
ethyl 4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoate
CID 82322205
methyl 4-(3-fluoro-4-methylphenyl)-3-methyl-4-oxobutanoate
CID 63644493
methyl 4-(3-chloro-4-methylphenyl)-3-methyl-4-oxobutanoate
CID 106818213
methyl 3-(butan-2-ylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoate
CID 82348976

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-dimethylphenyl)-3-(2-hydroxyethylamino)-4-oxobutanoate?
The IUPAC name of methyl 4-(3,4-dimethylphenyl)-3-(2-hydroxyethylamino)-4-oxobutanoate (CID 82347613) is methyl 4-(3,4-dimethylphenyl)-3-(2-hydroxyethylamino)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(3,4-dimethylphenyl)-3-(2-hydroxyethylamino)-4-oxobutanoate?
The canonical SMILES for methyl 4-(3,4-dimethylphenyl)-3-(2-hydroxyethylamino)-4-oxobutanoate is COC(=O)CC(NCCO)C(=O)c1ccc(C)c(C)c1.
What is the InChIKey of methyl 4-(3,4-dimethylphenyl)-3-(2-hydroxyethylamino)-4-oxobutanoate?
The InChIKey is AUGBTCODFRZFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-10-4-5-12(8-11(10)2)15(19)13(16-6-7-17)9-14(18)20-3/h4-5,8,13,16-17H,6-7,9H2,1-3H3.
What are the key properties of methyl 4-(3,4-dimethylphenyl)-3-(2-hydroxyethylamino)-4-oxobutanoate?
methyl 4-(3,4-dimethylphenyl)-3-(2-hydroxyethylamino)-4-oxobutanoate has a molecular weight of 279.34 g/mol, XLogP of 1.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,4-dimethylphenyl)-3-(2-hydroxyethylamino)-4-oxobutanoate is sourced from PubChem (CID 82347613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).