methyl 4-(4-methylphenyl)-4-oxo-3-(propylamino)butanoate

C15H21NO3 — CID 82347471

IUPACmethyl 4-(4-methylphenyl)-4-oxo-3-(propylamino)butanoate
SMILESCCCNC(CC(=O)OC)C(=O)c1ccc(C)cc1
InChIInChI=1S/C15H21NO3/c1-4-9-16-13(10-14(17)19-3)15(18)12-7-5-11(2)6-8-12/h5-8,13,16H,4,9-10H2,1-3H3
InChIKeyBAEXHTQLZCWXCB-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.11
Rot. Bonds7

About methyl 4-(4-methylphenyl)-4-oxo-3-(propylamino)butanoate

methyl 4-(4-methylphenyl)-4-oxo-3-(propylamino)butanoate (PubChem CID 82347471) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is methyl 4-(4-methylphenyl)-4-oxo-3-(propylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(4-methylphenyl)-4-oxo-3-(propylamino)butanoate
PubChem CID82347471
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Namemethyl 4-(4-methylphenyl)-4-oxo-3-(propylamino)butanoate
SMILESCCCNC(CC(=O)OC)C(=O)c1ccc(C)cc1
InChIInChI=1S/C15H21NO3/c1-4-9-16-13(10-14(17)19-3)15(18)12-7-5-11(2)6-8-12/h5-8,13,16H,4,9-10H2,1-3H3
InChIKeyBAEXHTQLZCWXCB-UHFFFAOYSA-N
XLogP2.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[2-(dimethylamino)ethylamino]-4-(4-methylphenyl)-4-oxobutanoate
CID 82347484
ethyl 4-(4-fluorophenyl)-4-oxo-3-(propylamino)butanoate
CID 82322071
methyl 3-(ethylamino)-4-oxo-4-(4-propylphenyl)butanoate
CID 82349363
methyl 4-(3,4-dimethylphenyl)-3-(2-hydroxyethylamino)-4-oxobutanoate
CID 82347613
methyl 4-[4-(dimethylamino)phenyl]-3-(2-hydroxyethylamino)-4-oxobutanoate
CID 82349138
ethyl 4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoate
CID 82322205
4-(4-ethoxyphenyl)-4-oxo-3-(propylamino)butanoic acid
CID 82322530
4-oxo-4-(4-propan-2-ylphenyl)-3-(propylamino)butanoic acid
CID 82322366
methyl 3-(methylamino)-4-oxo-4-(4-phenylphenyl)butanoate
CID 82348093
2-(ethylamino)-1-(4-methylphenyl)butan-1-one
CID 91698934
ethyl 3-(ethylamino)-4-(4-fluorophenyl)-4-oxobutanoate
CID 82322076
methyl 4-(2,4-dimethylphenyl)-3-(2-methylpropylamino)-4-oxobutanoate
CID 82349748

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methylphenyl)-4-oxo-3-(propylamino)butanoate?
The IUPAC name of methyl 4-(4-methylphenyl)-4-oxo-3-(propylamino)butanoate (CID 82347471) is methyl 4-(4-methylphenyl)-4-oxo-3-(propylamino)butanoate.
What is the SMILES notation for methyl 4-(4-methylphenyl)-4-oxo-3-(propylamino)butanoate?
The canonical SMILES for methyl 4-(4-methylphenyl)-4-oxo-3-(propylamino)butanoate is CCCNC(CC(=O)OC)C(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 4-(4-methylphenyl)-4-oxo-3-(propylamino)butanoate?
The InChIKey is BAEXHTQLZCWXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-4-9-16-13(10-14(17)19-3)15(18)12-7-5-11(2)6-8-12/h5-8,13,16H,4,9-10H2,1-3H3.
What are the key properties of methyl 4-(4-methylphenyl)-4-oxo-3-(propylamino)butanoate?
methyl 4-(4-methylphenyl)-4-oxo-3-(propylamino)butanoate has a molecular weight of 263.34 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methylphenyl)-4-oxo-3-(propylamino)butanoate is sourced from PubChem (CID 82347471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).