[2-oxo-2-(propan-2-ylamino)ethyl] 4-(4-methoxyphenoxy)butanoate

C16H23NO5 — CID 7147025

IUPAC[2-oxo-2-(propan-2-ylamino)ethyl] 4-(4-methoxyphenoxy)butanoate
SMILESCOc1ccc(OCCCC(=O)OCC(=O)NC(C)C)cc1
InChIInChI=1S/C16H23NO5/c1-12(2)17-15(18)11-22-16(19)5-4-10-21-14-8-6-13(20-3)7-9-14/h6-9,12H,4-5,10-11H2,1-3H3,(H,17,18)
InChIKeyRLYAVXLUAQUTBJ-UHFFFAOYSA-N
MW309.36 g/mol
LogP1.92
Rot. Bonds9

About [2-oxo-2-(propan-2-ylamino)ethyl] 4-(4-methoxyphenoxy)butanoate

[2-oxo-2-(propan-2-ylamino)ethyl] 4-(4-methoxyphenoxy)butanoate (PubChem CID 7147025) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylamino)ethyl] 4-(4-methoxyphenoxy)butanoate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylamino)ethyl] 4-(4-methoxyphenoxy)butanoate
PubChem CID7147025
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name[2-oxo-2-(propan-2-ylamino)ethyl] 4-(4-methoxyphenoxy)butanoate
SMILESCOc1ccc(OCCCC(=O)OCC(=O)NC(C)C)cc1
InChIInChI=1S/C16H23NO5/c1-12(2)17-15(18)11-22-16(19)5-4-10-21-14-8-6-13(20-3)7-9-14/h6-9,12H,4-5,10-11H2,1-3H3,(H,17,18)
InChIKeyRLYAVXLUAQUTBJ-UHFFFAOYSA-N
XLogP1.92
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(4-methoxyphenoxy)butanoate
CID 3293025
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(4-methoxyphenoxy)butanoate
CID 7147418
[2-oxo-2-(propan-2-ylamino)ethyl] 3-(4-ethoxyphenoxy)propanoate
CID 16535255
[2-(cyclopropylamino)-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
CID 7147385
[2-oxo-2-(pentylamino)ethyl] 4-(4-methoxyphenoxy)butanoate
CID 55402588
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 7846620
[2-(naphthalen-1-ylamino)-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
CID 7147366
[2-oxo-2-(2-phenylethylamino)ethyl] 4-(4-methoxyphenoxy)butanoate
CID 7210258
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
CID 7210203
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
CID 7147332
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-phenoxypropanoate
CID 4876008
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(3-methylphenoxy)butanoate
CID 7148006

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 4-(4-methoxyphenoxy)butanoate?
The IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 4-(4-methoxyphenoxy)butanoate (CID 7147025) is [2-oxo-2-(propan-2-ylamino)ethyl] 4-(4-methoxyphenoxy)butanoate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylamino)ethyl] 4-(4-methoxyphenoxy)butanoate?
The canonical SMILES for [2-oxo-2-(propan-2-ylamino)ethyl] 4-(4-methoxyphenoxy)butanoate is COc1ccc(OCCCC(=O)OCC(=O)NC(C)C)cc1.
What is the InChIKey of [2-oxo-2-(propan-2-ylamino)ethyl] 4-(4-methoxyphenoxy)butanoate?
The InChIKey is RLYAVXLUAQUTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5/c1-12(2)17-15(18)11-22-16(19)5-4-10-21-14-8-6-13(20-3)7-9-14/h6-9,12H,4-5,10-11H2,1-3H3,(H,17,18).
What are the key properties of [2-oxo-2-(propan-2-ylamino)ethyl] 4-(4-methoxyphenoxy)butanoate?
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(4-methoxyphenoxy)butanoate has a molecular weight of 309.36 g/mol, XLogP of 1.92, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylamino)ethyl] 4-(4-methoxyphenoxy)butanoate is sourced from PubChem (CID 7147025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).