methyl 4-(3,4-diaminophenyl)-3-methyl-4-oxobutanoate

C12H16N2O3 — CID 67451053

IUPACmethyl 4-(3,4-diaminophenyl)-3-methyl-4-oxobutanoate
SMILESCOC(=O)CC(C)C(=O)c1ccc(N)c(N)c1
InChIInChI=1S/C12H16N2O3/c1-7(5-11(15)17-2)12(16)8-3-4-9(13)10(14)6-8/h3-4,6-7H,5,13-14H2,1-2H3
InChIKeyMFSCWMZGDREQPA-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.23
Rot. Bonds4

About methyl 4-(3,4-diaminophenyl)-3-methyl-4-oxobutanoate

methyl 4-(3,4-diaminophenyl)-3-methyl-4-oxobutanoate (PubChem CID 67451053) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl 4-(3,4-diaminophenyl)-3-methyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(3,4-diaminophenyl)-3-methyl-4-oxobutanoate
PubChem CID67451053
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Namemethyl 4-(3,4-diaminophenyl)-3-methyl-4-oxobutanoate
SMILESCOC(=O)CC(C)C(=O)c1ccc(N)c(N)c1
InChIInChI=1S/C12H16N2O3/c1-7(5-11(15)17-2)12(16)8-3-4-9(13)10(14)6-8/h3-4,6-7H,5,13-14H2,1-2H3
InChIKeyMFSCWMZGDREQPA-UHFFFAOYSA-N
XLogP1.23
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(3-fluoro-4-methylphenyl)-3-methyl-4-oxobutanoate
CID 63644493
methyl 4-(3-chloro-4-methylphenyl)-3-methyl-4-oxobutanoate
CID 106818213
methyl 4-(4-chlorophenyl)-3-methyl-4-oxobutanoate
CID 11470505
methyl 3-methyl-4-oxo-4-phenylbutanoate
CID 10774657
methyl 4-(2,4-dimethyl-3-oxo-2,4-dihydro-1H-quinolin-6-yl)-3-methyl-4-oxobutanoate
CID 70107989
methyl 4-(3,5-difluoro-4-methoxyphenyl)-3-methyl-4-oxobutanoate
CID 137378003
1-(4-amino-3-chlorophenyl)-4-methoxy-2-methylbutan-1-one
CID 116581862
(2R)-4-methoxy-2-methyl-4-oxobutanoic acid
CID 6398856
methyl (3S)-4-amino-3-methyl-4-oxobutanoate
CID 146955402
methyl 3-amino-4-(3,4-dichlorophenyl)-4-oxobutanoate
CID 82349249
4-(3-aminophenyl)-3-methyl-4-oxobutanoic acid
CID 15111552
methyl 4-(4-methoxy-3-methylphenyl)-4-oxo-3-(propan-2-ylamino)butanoate
CID 82348268

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-diaminophenyl)-3-methyl-4-oxobutanoate?
The IUPAC name of methyl 4-(3,4-diaminophenyl)-3-methyl-4-oxobutanoate (CID 67451053) is methyl 4-(3,4-diaminophenyl)-3-methyl-4-oxobutanoate.
What is the SMILES notation for methyl 4-(3,4-diaminophenyl)-3-methyl-4-oxobutanoate?
The canonical SMILES for methyl 4-(3,4-diaminophenyl)-3-methyl-4-oxobutanoate is COC(=O)CC(C)C(=O)c1ccc(N)c(N)c1.
What is the InChIKey of methyl 4-(3,4-diaminophenyl)-3-methyl-4-oxobutanoate?
The InChIKey is MFSCWMZGDREQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-7(5-11(15)17-2)12(16)8-3-4-9(13)10(14)6-8/h3-4,6-7H,5,13-14H2,1-2H3.
What are the key properties of methyl 4-(3,4-diaminophenyl)-3-methyl-4-oxobutanoate?
methyl 4-(3,4-diaminophenyl)-3-methyl-4-oxobutanoate has a molecular weight of 236.27 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,4-diaminophenyl)-3-methyl-4-oxobutanoate is sourced from PubChem (CID 67451053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).