methyl 3-(methylamino)-4-oxo-4-(2,4,6-trimethylphenyl)butanoate

C15H21NO3 — CID 82348920

IUPACmethyl 3-(methylamino)-4-oxo-4-(2,4,6-trimethylphenyl)butanoate
SMILESCNC(CC(=O)OC)C(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C15H21NO3/c1-9-6-10(2)14(11(3)7-9)15(18)12(16-4)8-13(17)19-5/h6-7,12,16H,8H2,1-5H3
InChIKeyRMUVMMCSCVWIEB-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.95
Rot. Bonds5

About methyl 3-(methylamino)-4-oxo-4-(2,4,6-trimethylphenyl)butanoate

methyl 3-(methylamino)-4-oxo-4-(2,4,6-trimethylphenyl)butanoate (PubChem CID 82348920) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is methyl 3-(methylamino)-4-oxo-4-(2,4,6-trimethylphenyl)butanoate.

Molecular Properties

Compound Namemethyl 3-(methylamino)-4-oxo-4-(2,4,6-trimethylphenyl)butanoate
PubChem CID82348920
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Namemethyl 3-(methylamino)-4-oxo-4-(2,4,6-trimethylphenyl)butanoate
SMILESCNC(CC(=O)OC)C(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C15H21NO3/c1-9-6-10(2)14(11(3)7-9)15(18)12(16-4)8-13(17)19-5/h6-7,12,16H,8H2,1-5H3
InChIKeyRMUVMMCSCVWIEB-UHFFFAOYSA-N
XLogP1.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(methylamino)-5-oxo-5-(2,4,6-trimethylphenyl)pentanoate
CID 82348948
methyl 4-(4-fluoro-3-methylphenyl)-3-(methylamino)-4-oxobutanoate
CID 82348988
methyl 3-(methylamino)-4-oxo-4-(4-phenylphenyl)butanoate
CID 82348093
methyl 3-(2-methoxy-3,5-dimethylphenyl)-3-(methylamino)propanoate
CID 116955429
methyl 5-(2-methoxy-3,5-dimethylphenyl)-4-(methylamino)-5-oxopentanoate
CID 82349209
methyl 4-(2,4-dimethylphenyl)-4-hydroxy-3-(methylamino)butanoate
CID 82349770
2-methyl-1-(2,4,6-trimethylphenyl)butan-1-one
CID 43159904
2-[1,3-dioxo-1,3-bis(2,4,6-trimethylphenyl)propan-2-yl]oxy-1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione
CID 141040043
methyl 3-amino-4-hydroxy-4-(2,4,6-trimethylphenyl)butanoate
CID 82348930
methyl 3-(2,4,6-trimethylphenyl)hexanoate
CID 112508703
methyl 4-(2,4-dimethylphenyl)-3-(2-methylpropylamino)-4-oxobutanoate
CID 82349748
methyl 3-(3,5-dimethylphenyl)butanoate
CID 171372815

Frequently Asked Questions

What is the IUPAC name of methyl 3-(methylamino)-4-oxo-4-(2,4,6-trimethylphenyl)butanoate?
The IUPAC name of methyl 3-(methylamino)-4-oxo-4-(2,4,6-trimethylphenyl)butanoate (CID 82348920) is methyl 3-(methylamino)-4-oxo-4-(2,4,6-trimethylphenyl)butanoate.
What is the SMILES notation for methyl 3-(methylamino)-4-oxo-4-(2,4,6-trimethylphenyl)butanoate?
The canonical SMILES for methyl 3-(methylamino)-4-oxo-4-(2,4,6-trimethylphenyl)butanoate is CNC(CC(=O)OC)C(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of methyl 3-(methylamino)-4-oxo-4-(2,4,6-trimethylphenyl)butanoate?
The InChIKey is RMUVMMCSCVWIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-9-6-10(2)14(11(3)7-9)15(18)12(16-4)8-13(17)19-5/h6-7,12,16H,8H2,1-5H3.
What are the key properties of methyl 3-(methylamino)-4-oxo-4-(2,4,6-trimethylphenyl)butanoate?
methyl 3-(methylamino)-4-oxo-4-(2,4,6-trimethylphenyl)butanoate has a molecular weight of 263.34 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(methylamino)-4-oxo-4-(2,4,6-trimethylphenyl)butanoate is sourced from PubChem (CID 82348920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).