methyl 3-(tert-butylamino)-4-(4-ethylphenyl)-4-oxobutanoate

C17H25NO3 — CID 82347719

IUPACmethyl 3-(tert-butylamino)-4-(4-ethylphenyl)-4-oxobutanoate
SMILESCCc1ccc(C(=O)C(CC(=O)OC)NC(C)(C)C)cc1
InChIInChI=1S/C17H25NO3/c1-6-12-7-9-13(10-8-12)16(20)14(11-15(19)21-5)18-17(2,3)4/h7-10,14,18H,6,11H2,1-5H3
InChIKeyYMHCULGUQKHLFI-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.75
Rot. Bonds6

About methyl 3-(tert-butylamino)-4-(4-ethylphenyl)-4-oxobutanoate

methyl 3-(tert-butylamino)-4-(4-ethylphenyl)-4-oxobutanoate (PubChem CID 82347719) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is methyl 3-(tert-butylamino)-4-(4-ethylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 3-(tert-butylamino)-4-(4-ethylphenyl)-4-oxobutanoate
PubChem CID82347719
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Namemethyl 3-(tert-butylamino)-4-(4-ethylphenyl)-4-oxobutanoate
SMILESCCc1ccc(C(=O)C(CC(=O)OC)NC(C)(C)C)cc1
InChIInChI=1S/C17H25NO3/c1-6-12-7-9-13(10-8-12)16(20)14(11-15(19)21-5)18-17(2,3)4/h7-10,14,18H,6,11H2,1-5H3
InChIKeyYMHCULGUQKHLFI-UHFFFAOYSA-N
XLogP2.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(cyclopropylamino)-4-(4-ethylphenyl)-4-oxobutanoate
CID 82347728
methyl 3-(ethylamino)-4-oxo-4-(4-propylphenyl)butanoate
CID 82349363
methyl 4-(tert-butylamino)-5-(4-fluorophenyl)-5-oxopentanoate
CID 82348065
methyl 3-(cyclopropylamino)-4-oxo-4-(4-propylphenyl)butanoate
CID 82349366
methyl 3-bromo-4-(4-ethylphenyl)butanoate
CID 82352038
methyl 3-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanylpropanoate
CID 43218547
methyl 3-(4-ethylanilino)butanoate
CID 43536763
methyl 3-(4-ethylphenoxy)butanoate
CID 43535962
4-(4-ethylphenyl)-3-(2-methoxyethylamino)-4-oxobutanoic acid
CID 82322357
methyl 4-(4-methylphenyl)-4-oxo-3-(propylamino)butanoate
CID 82347471
4-O-[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239598
methyl 4-(4-chlorophenyl)-3-methyl-4-oxobutanoate
CID 11470505

Frequently Asked Questions

What is the IUPAC name of methyl 3-(tert-butylamino)-4-(4-ethylphenyl)-4-oxobutanoate?
The IUPAC name of methyl 3-(tert-butylamino)-4-(4-ethylphenyl)-4-oxobutanoate (CID 82347719) is methyl 3-(tert-butylamino)-4-(4-ethylphenyl)-4-oxobutanoate.
What is the SMILES notation for methyl 3-(tert-butylamino)-4-(4-ethylphenyl)-4-oxobutanoate?
The canonical SMILES for methyl 3-(tert-butylamino)-4-(4-ethylphenyl)-4-oxobutanoate is CCc1ccc(C(=O)C(CC(=O)OC)NC(C)(C)C)cc1.
What is the InChIKey of methyl 3-(tert-butylamino)-4-(4-ethylphenyl)-4-oxobutanoate?
The InChIKey is YMHCULGUQKHLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-6-12-7-9-13(10-8-12)16(20)14(11-15(19)21-5)18-17(2,3)4/h7-10,14,18H,6,11H2,1-5H3.
What are the key properties of methyl 3-(tert-butylamino)-4-(4-ethylphenyl)-4-oxobutanoate?
methyl 3-(tert-butylamino)-4-(4-ethylphenyl)-4-oxobutanoate has a molecular weight of 291.39 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(tert-butylamino)-4-(4-ethylphenyl)-4-oxobutanoate is sourced from PubChem (CID 82347719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).