[2-(tert-butylamino)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate

C18H20N2O3 — CID 46795843

IUPAC[2-(tert-butylamino)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
SMILESCC(C)(C)NC(=O)COC(=O)/C=C/c1ccc2ccccc2n1
InChIInChI=1S/C18H20N2O3/c1-18(2,3)20-16(21)12-23-17(22)11-10-14-9-8-13-6-4-5-7-15(13)19-14/h4-11H,12H2,1-3H3,(H,20,21)/b11-10+
InChIKeyREGZGFLVUFHWJI-ZHACJKMWSA-N
MW312.37 g/mol
LogP2.71
Rot. Bonds4

About [2-(tert-butylamino)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate

[2-(tert-butylamino)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate (PubChem CID 46795843) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
PubChem CID46795843
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name[2-(tert-butylamino)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
SMILESCC(C)(C)NC(=O)COC(=O)/C=C/c1ccc2ccccc2n1
InChIInChI=1S/C18H20N2O3/c1-18(2,3)20-16(21)12-23-17(22)11-10-14-9-8-13-6-4-5-7-15(13)19-14/h4-11H,12H2,1-3H3,(H,20,21)/b11-10+
InChIKeyREGZGFLVUFHWJI-ZHACJKMWSA-N
XLogP2.71
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(tert-butylamino)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate with MolForge

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Related Compounds

[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 8848437
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 55326296
methyl 4-[[2-[(E)-3-quinolin-2-ylprop-2-enoyl]oxyacetyl]amino]benzoate
CID 40585025
[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 55326250
methyl 3-quinolin-2-ylprop-2-enoate
CID 513392
[2-(2-ethoxyanilino)-2-oxoethyl] 3-quinolin-2-ylprop-2-enoate
CID 71953117
[2-(tert-butylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2508922
[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 18266891
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-quinolin-2-ylprop-2-enoate
CID 4855684
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 43026274
[2-(2,4-dichlorophenyl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 46795855
[2-oxo-2-[4-(1-phenylethyl)piperazin-1-yl]ethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 18273436

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate (CID 46795843) is [2-(tert-butylamino)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate is CC(C)(C)NC(=O)COC(=O)/C=C/c1ccc2ccccc2n1.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate?
The InChIKey is REGZGFLVUFHWJI-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-18(2,3)20-16(21)12-23-17(22)11-10-14-9-8-13-6-4-5-7-15(13)19-14/h4-11H,12H2,1-3H3,(H,20,21)/b11-10+.
What are the key properties of [2-(tert-butylamino)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate?
[2-(tert-butylamino)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate has a molecular weight of 312.37 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate is sourced from PubChem (CID 46795843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).