[1-(tert-butylamino)-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] acetate

C16H21NO5 — CID 134872087

IUPAC[1-(tert-butylamino)-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] acetate
SMILESCOc1ccc(C(=O)C(OC(C)=O)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C16H21NO5/c1-10(18)22-14(15(20)17-16(2,3)4)13(19)11-6-8-12(21-5)9-7-11/h6-9,14H,1-5H3,(H,17,20)
InChIKeyASUAALSHFAKODE-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.72
Rot. Bonds5

About [1-(tert-butylamino)-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] acetate

[1-(tert-butylamino)-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] acetate (PubChem CID 134872087) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is [1-(tert-butylamino)-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] acetate.

Molecular Properties

Compound Name[1-(tert-butylamino)-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] acetate
PubChem CID134872087
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name[1-(tert-butylamino)-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] acetate
SMILESCOc1ccc(C(=O)C(OC(C)=O)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C16H21NO5/c1-10(18)22-14(15(20)17-16(2,3)4)13(19)11-6-8-12(21-5)9-7-11/h6-9,14H,1-5H3,(H,17,20)
InChIKeyASUAALSHFAKODE-UHFFFAOYSA-N
XLogP1.72
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-tert-butyl-2-(4-methoxyphenoxy)propanamide
CID 925163
2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673
2-bromo-1,2-bis(4-methoxyphenyl)propan-1-one
CID 129261159
2-(tert-butylamino)-3,3,3-trifluoro-1-(4-methoxyphenyl)propan-1-one
CID 162535953
sodium;2,2-dihydroxy-1-(4-methoxyphenyl)ethanone;hydride
CID 173420090
1-(4-methoxyphenyl)-2-methylsulfinylpropan-1-one
CID 64640564
4-N-tert-butyl-1-N-(4-methoxyphenyl)benzene-1,4-dicarboxamide
CID 48845743
N-(tert-butylcarbamothioyl)-4-methoxybenzamide
CID 920636
[4-(4-methoxyanilino)-3,3-dimethyl-4-oxobutan-2-yl] acetate
CID 10378873
2,7-bis[(tert-butylamino)methyl]-1,8-bis(4-methoxyphenyl)octane-1,8-dione
CID 45126954
2,2-difluoro-1-(4-methoxyphenyl)ethanone
CID 11593558
1-(4-methoxyphenyl)-2-methyl-2-(methylamino)propan-1-one
CID 19866956

Frequently Asked Questions

What is the IUPAC name of [1-(tert-butylamino)-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] acetate?
The IUPAC name of [1-(tert-butylamino)-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] acetate (CID 134872087) is [1-(tert-butylamino)-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] acetate.
What is the SMILES notation for [1-(tert-butylamino)-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] acetate?
The canonical SMILES for [1-(tert-butylamino)-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] acetate is COc1ccc(C(=O)C(OC(C)=O)C(=O)NC(C)(C)C)cc1.
What is the InChIKey of [1-(tert-butylamino)-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] acetate?
The InChIKey is ASUAALSHFAKODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-10(18)22-14(15(20)17-16(2,3)4)13(19)11-6-8-12(21-5)9-7-11/h6-9,14H,1-5H3,(H,17,20).
What are the key properties of [1-(tert-butylamino)-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] acetate?
[1-(tert-butylamino)-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] acetate has a molecular weight of 307.35 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(tert-butylamino)-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] acetate is sourced from PubChem (CID 134872087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).