methyl 3-(methylamino)-4-oxo-4-(4-phenylphenyl)butanoate

C18H19NO3 — CID 82348093

IUPACmethyl 3-(methylamino)-4-oxo-4-(4-phenylphenyl)butanoate
SMILESCNC(CC(=O)OC)C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H19NO3/c1-19-16(12-17(20)22-2)18(21)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11,16,19H,12H2,1-2H3
InChIKeyCUUXUBCACGAOEL-UHFFFAOYSA-N
MW297.35 g/mol
LogP2.69
Rot. Bonds6

About methyl 3-(methylamino)-4-oxo-4-(4-phenylphenyl)butanoate

methyl 3-(methylamino)-4-oxo-4-(4-phenylphenyl)butanoate (PubChem CID 82348093) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is methyl 3-(methylamino)-4-oxo-4-(4-phenylphenyl)butanoate.

Molecular Properties

Compound Namemethyl 3-(methylamino)-4-oxo-4-(4-phenylphenyl)butanoate
PubChem CID82348093
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Namemethyl 3-(methylamino)-4-oxo-4-(4-phenylphenyl)butanoate
SMILESCNC(CC(=O)OC)C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H19NO3/c1-19-16(12-17(20)22-2)18(21)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11,16,19H,12H2,1-2H3
InChIKeyCUUXUBCACGAOEL-UHFFFAOYSA-N
XLogP2.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-methyl-4-oxo-4-phenylbutanoate
CID 10774657
3-(methylamino)-4-oxo-4-phenylbutanoic acid
CID 82322276
methyl 3-benzoyl-4-oxo-4-phenylbutanoate
CID 10979354
methyl 4-(4-fluoro-3-methylphenyl)-3-(methylamino)-4-oxobutanoate
CID 82348988
dimethyl 2-(4-phenylbenzoyl)propanedioate
CID 10852564
4-(4-methoxyphenyl)-3-(methylamino)-4-oxobutanoic acid
CID 82322522
methyl 3-amino-4-(methylamino)-5-oxo-5-phenylpentanoate
CID 57140075
methyl 4-oxo-4-(4-phenylphenyl)butanoate
CID 527312
methyl 4-oxo-4-[4-(4-phenylphenyl)phenyl]butanoate
CID 10871655
methyl (3S)-3-hydroxy-4-(4-phenylphenyl)butanoate
CID 57115964
dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442
methyl (3S)-4-benzoyl-5-oxo-3,5-diphenylpentanoate
CID 134842570

Frequently Asked Questions

What is the IUPAC name of methyl 3-(methylamino)-4-oxo-4-(4-phenylphenyl)butanoate?
The IUPAC name of methyl 3-(methylamino)-4-oxo-4-(4-phenylphenyl)butanoate (CID 82348093) is methyl 3-(methylamino)-4-oxo-4-(4-phenylphenyl)butanoate.
What is the SMILES notation for methyl 3-(methylamino)-4-oxo-4-(4-phenylphenyl)butanoate?
The canonical SMILES for methyl 3-(methylamino)-4-oxo-4-(4-phenylphenyl)butanoate is CNC(CC(=O)OC)C(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of methyl 3-(methylamino)-4-oxo-4-(4-phenylphenyl)butanoate?
The InChIKey is CUUXUBCACGAOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-19-16(12-17(20)22-2)18(21)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11,16,19H,12H2,1-2H3.
What are the key properties of methyl 3-(methylamino)-4-oxo-4-(4-phenylphenyl)butanoate?
methyl 3-(methylamino)-4-oxo-4-(4-phenylphenyl)butanoate has a molecular weight of 297.35 g/mol, XLogP of 2.69, 6 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-(4-phenylphenyl)butanoate is sourced from PubChem (CID 82348093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).