methyl 3-(cyclopropylamino)-4-(4-ethylphenyl)-4-oxobutanoate

C16H21NO3 — CID 82347728

IUPACmethyl 3-(cyclopropylamino)-4-(4-ethylphenyl)-4-oxobutanoate
SMILESCCc1ccc(C(=O)C(CC(=O)OC)NC2CC2)cc1
InChIInChI=1S/C16H21NO3/c1-3-11-4-6-12(7-5-11)16(19)14(10-15(18)20-2)17-13-8-9-13/h4-7,13-14,17H,3,8-10H2,1-2H3
InChIKeyASTXMKPMVXPJTC-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.12
Rot. Bonds7

About methyl 3-(cyclopropylamino)-4-(4-ethylphenyl)-4-oxobutanoate

methyl 3-(cyclopropylamino)-4-(4-ethylphenyl)-4-oxobutanoate (PubChem CID 82347728) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is methyl 3-(cyclopropylamino)-4-(4-ethylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 3-(cyclopropylamino)-4-(4-ethylphenyl)-4-oxobutanoate
PubChem CID82347728
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namemethyl 3-(cyclopropylamino)-4-(4-ethylphenyl)-4-oxobutanoate
SMILESCCc1ccc(C(=O)C(CC(=O)OC)NC2CC2)cc1
InChIInChI=1S/C16H21NO3/c1-3-11-4-6-12(7-5-11)16(19)14(10-15(18)20-2)17-13-8-9-13/h4-7,13-14,17H,3,8-10H2,1-2H3
InChIKeyASTXMKPMVXPJTC-UHFFFAOYSA-N
XLogP2.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-(cyclopropylamino)-4-(4-ethylphenyl)-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(cyclopropylamino)-4-oxo-4-(4-propylphenyl)butanoate
CID 82349366
methyl 3-(cyclopropylamino)-4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 82347625
methyl 3-(tert-butylamino)-4-(4-ethylphenyl)-4-oxobutanoate
CID 82347719
methyl 3-(cyclopropylamino)-4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate
CID 82349976
2-(cyclopentylamino)-1-(4-ethylphenyl)propan-1-one
CID 82100230
2-(cyclopropylamino)-3-(4-ethylphenyl)propanoic acid
CID 112514377
3-(cyclopropylamino)-4-(4-methoxyphenyl)-4-oxobutanoic acid
CID 82322525
3-(cyclopropylamino)-4-[4-(2-methylpropyl)phenyl]-4-oxobutanoic acid
CID 82322826
methyl 3-(cyclopropylamino)-4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 82349605
methyl 3-(ethylamino)-4-oxo-4-(4-propylphenyl)butanoate
CID 82349363
2-cyclopropyl-1-(4-ethylphenyl)-2-hydroxyethanone
CID 103455896
3-(cyclopropylamino)-4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid
CID 82322560

Frequently Asked Questions

What is the IUPAC name of methyl 3-(cyclopropylamino)-4-(4-ethylphenyl)-4-oxobutanoate?
The IUPAC name of methyl 3-(cyclopropylamino)-4-(4-ethylphenyl)-4-oxobutanoate (CID 82347728) is methyl 3-(cyclopropylamino)-4-(4-ethylphenyl)-4-oxobutanoate.
What is the SMILES notation for methyl 3-(cyclopropylamino)-4-(4-ethylphenyl)-4-oxobutanoate?
The canonical SMILES for methyl 3-(cyclopropylamino)-4-(4-ethylphenyl)-4-oxobutanoate is CCc1ccc(C(=O)C(CC(=O)OC)NC2CC2)cc1.
What is the InChIKey of methyl 3-(cyclopropylamino)-4-(4-ethylphenyl)-4-oxobutanoate?
The InChIKey is ASTXMKPMVXPJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-3-11-4-6-12(7-5-11)16(19)14(10-15(18)20-2)17-13-8-9-13/h4-7,13-14,17H,3,8-10H2,1-2H3.
What are the key properties of methyl 3-(cyclopropylamino)-4-(4-ethylphenyl)-4-oxobutanoate?
methyl 3-(cyclopropylamino)-4-(4-ethylphenyl)-4-oxobutanoate has a molecular weight of 275.35 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(cyclopropylamino)-4-(4-ethylphenyl)-4-oxobutanoate is sourced from PubChem (CID 82347728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).