methyl 3-(4-tert-butyl-N-methylanilino)-3-oxopropanoate

C15H21NO3 — CID 115174195

IUPACmethyl 3-(4-tert-butyl-N-methylanilino)-3-oxopropanoate
SMILESCOC(=O)CC(=O)N(C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H21NO3/c1-15(2,3)11-6-8-12(9-7-11)16(4)13(17)10-14(18)19-5/h6-9H,10H2,1-5H3
InChIKeyLTNCDERXMMYPJD-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.51
Rot. Bonds3

About methyl 3-(4-tert-butyl-N-methylanilino)-3-oxopropanoate

methyl 3-(4-tert-butyl-N-methylanilino)-3-oxopropanoate (PubChem CID 115174195) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is methyl 3-(4-tert-butyl-N-methylanilino)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(4-tert-butyl-N-methylanilino)-3-oxopropanoate
PubChem CID115174195
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Namemethyl 3-(4-tert-butyl-N-methylanilino)-3-oxopropanoate
SMILESCOC(=O)CC(=O)N(C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H21NO3/c1-15(2,3)11-6-8-12(9-7-11)16(4)13(17)10-14(18)19-5/h6-9H,10H2,1-5H3
InChIKeyLTNCDERXMMYPJD-UHFFFAOYSA-N
XLogP2.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[4-(methoxymethoxy)-N-methylanilino]-3-oxopropanoate
CID 135365380
methyl 3-(3,4-dimethoxy-N-methylanilino)-3-oxopropanoate
CID 115174204
N-(4-tert-butylphenyl)-2-(cyclopropylmethylamino)-N-methylacetamide
CID 119746815
N-(4-tert-butylphenyl)-4-hydroxy-N-methylbutanamide
CID 115162843
4-amino-N-(4-tert-butylphenyl)-3-methoxy-N-methylbutanamide;hydrochloride
CID 120590068
methyl 3-(4-tert-butylphenyl)-3-oxopropanoate
CID 2757311
N-(4-tert-butylphenyl)-N-methylcarbamoyl bromide
CID 115193365
methyl 3-[methyl-(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-oxopropanoate
CID 115174253
methyl 2-[(4-tert-butylphenyl)methyl-methylamino]acetate
CID 60670466
ethyl 3-(N-methyl-4-methylsulfanylanilino)-3-oxopropanoate
CID 115138514
methyl 2-[3-[(4-tert-butylphenyl)methyl-methylamino]propyl-methylamino]acetate
CID 126761416
methyl 2-[(4-tert-butylphenyl)methyl-propylamino]acetate
CID 61036084

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-tert-butyl-N-methylanilino)-3-oxopropanoate?
The IUPAC name of methyl 3-(4-tert-butyl-N-methylanilino)-3-oxopropanoate (CID 115174195) is methyl 3-(4-tert-butyl-N-methylanilino)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(4-tert-butyl-N-methylanilino)-3-oxopropanoate?
The canonical SMILES for methyl 3-(4-tert-butyl-N-methylanilino)-3-oxopropanoate is COC(=O)CC(=O)N(C)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of methyl 3-(4-tert-butyl-N-methylanilino)-3-oxopropanoate?
The InChIKey is LTNCDERXMMYPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-15(2,3)11-6-8-12(9-7-11)16(4)13(17)10-14(18)19-5/h6-9H,10H2,1-5H3.
What are the key properties of methyl 3-(4-tert-butyl-N-methylanilino)-3-oxopropanoate?
methyl 3-(4-tert-butyl-N-methylanilino)-3-oxopropanoate has a molecular weight of 263.34 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-tert-butyl-N-methylanilino)-3-oxopropanoate is sourced from PubChem (CID 115174195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).