tert-butyl 4-(4-methoxy-3-methylanilino)-4-oxobutanoate

C16H23NO4 — CID 106707197

IUPACtert-butyl 4-(4-methoxy-3-methylanilino)-4-oxobutanoate
SMILESCOc1ccc(NC(=O)CCC(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C16H23NO4/c1-11-10-12(6-7-13(11)20-5)17-14(18)8-9-15(19)21-16(2,3)4/h6-7,10H,8-9H2,1-5H3,(H,17,18)
InChIKeyUFPVUQXPMWUNOS-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.06
Rot. Bonds5

About tert-butyl 4-(4-methoxy-3-methylanilino)-4-oxobutanoate

tert-butyl 4-(4-methoxy-3-methylanilino)-4-oxobutanoate (PubChem CID 106707197) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is tert-butyl 4-(4-methoxy-3-methylanilino)-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-(4-methoxy-3-methylanilino)-4-oxobutanoate
PubChem CID106707197
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Nametert-butyl 4-(4-methoxy-3-methylanilino)-4-oxobutanoate
SMILESCOc1ccc(NC(=O)CCC(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C16H23NO4/c1-11-10-12(6-7-13(11)20-5)17-14(18)8-9-15(19)21-16(2,3)4/h6-7,10H,8-9H2,1-5H3,(H,17,18)
InChIKeyUFPVUQXPMWUNOS-UHFFFAOYSA-N
XLogP3.06
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(4-bromo-3-methylanilino)-4-oxobutanoate
CID 106706877
4-chloro-N-(4-methoxy-3-methylphenyl)butanamide
CID 63308381
5-hydroxy-N-(4-methoxy-3-methylphenyl)pentanamide
CID 79208943
3-(ethylamino)-N-(4-methoxy-3-methylphenyl)propanamide
CID 55121493
tert-butyl 4-(3-chloro-4-fluoroanilino)-4-oxobutanoate
CID 106706994
2-(3-methoxy-4-methylphenyl)-N-(4-methoxy-3-methylphenyl)acetamide
CID 87032377
tert-butyl N-[4-(3,4-dimethylanilino)-4-oxobutyl]carbamate
CID 9138446
tert-butyl 4-(4-ethoxyanilino)-4-oxobutanoate
CID 106706844
N-(4-methoxy-3-methylphenyl)-2-(2-methoxyphenyl)acetamide
CID 110776428
tert-butyl 4-[4-(2-hydroxyethyl)anilino]-4-oxobutanoate
CID 106707086
1-(2,2-dimethylpropyl)-3-(4-methoxy-3-methylphenyl)urea
CID 110774460
tert-butyl 4-[[5-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridinyl]amino]-4-oxobutanoate
CID 156719210

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-methoxy-3-methylanilino)-4-oxobutanoate?
The IUPAC name of tert-butyl 4-(4-methoxy-3-methylanilino)-4-oxobutanoate (CID 106707197) is tert-butyl 4-(4-methoxy-3-methylanilino)-4-oxobutanoate.
What is the SMILES notation for tert-butyl 4-(4-methoxy-3-methylanilino)-4-oxobutanoate?
The canonical SMILES for tert-butyl 4-(4-methoxy-3-methylanilino)-4-oxobutanoate is COc1ccc(NC(=O)CCC(=O)OC(C)(C)C)cc1C.
What is the InChIKey of tert-butyl 4-(4-methoxy-3-methylanilino)-4-oxobutanoate?
The InChIKey is UFPVUQXPMWUNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-11-10-12(6-7-13(11)20-5)17-14(18)8-9-15(19)21-16(2,3)4/h6-7,10H,8-9H2,1-5H3,(H,17,18).
What are the key properties of tert-butyl 4-(4-methoxy-3-methylanilino)-4-oxobutanoate?
tert-butyl 4-(4-methoxy-3-methylanilino)-4-oxobutanoate has a molecular weight of 293.36 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-methoxy-3-methylanilino)-4-oxobutanoate is sourced from PubChem (CID 106707197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).