[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-methylbut-2-enoate

C16H21NO3 — CID 2567186

IUPAC[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCC(=O)Nc1ccccc1C(C)C
InChIInChI=1S/C16H21NO3/c1-11(2)9-16(19)20-10-15(18)17-14-8-6-5-7-13(14)12(3)4/h5-9,12H,10H2,1-4H3,(H,17,18)
InChIKeyMGDNRJLSNABSQS-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.26
Rot. Bonds5

About [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-methylbut-2-enoate

[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-methylbut-2-enoate (PubChem CID 2567186) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-methylbut-2-enoate
PubChem CID2567186
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCC(=O)Nc1ccccc1C(C)C
InChIInChI=1S/C16H21NO3/c1-11(2)9-16(19)20-10-15(18)17-14-8-6-5-7-13(14)12(3)4/h5-9,12H,10H2,1-4H3,(H,17,18)
InChIKeyMGDNRJLSNABSQS-UHFFFAOYSA-N
XLogP3.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 3644944
ethyl 2-[[2-(3-methylbut-2-enoyloxy)acetyl]amino]benzoate
CID 8760106
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(2-chlorophenyl)prop-2-enoate
CID 1411585
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 2506694
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7834198
[2-oxo-2-(2-propan-2-ylanilino)ethyl] cyclopropanecarboxylate
CID 2488778
2-(2-aminoethoxy)-N-(2-propan-2-ylphenyl)acetamide
CID 79463489
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (2S)-2-phenoxypropanoate
CID 2385789
2-phenoxy-N-(2-propan-2-ylphenyl)acetamide
CID 723304
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2425213
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 4802637
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806692

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-methylbut-2-enoate?
The IUPAC name of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-methylbut-2-enoate (CID 2567186) is [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-methylbut-2-enoate.
What is the SMILES notation for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-methylbut-2-enoate?
The canonical SMILES for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-methylbut-2-enoate is CC(C)=CC(=O)OCC(=O)Nc1ccccc1C(C)C.
What is the InChIKey of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-methylbut-2-enoate?
The InChIKey is MGDNRJLSNABSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-11(2)9-16(19)20-10-15(18)17-14-8-6-5-7-13(14)12(3)4/h5-9,12H,10H2,1-4H3,(H,17,18).
What are the key properties of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-methylbut-2-enoate?
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-methylbut-2-enoate has a molecular weight of 275.35 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-methylbut-2-enoate is sourced from PubChem (CID 2567186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).