ethyl 2-[(4-ethoxybenzoyl)amino]-3-oxobutanoate

C15H19NO5 — CID 155594219

IUPACethyl 2-[(4-ethoxybenzoyl)amino]-3-oxobutanoate
SMILESCCOC(=O)C(NC(=O)c1ccc(OCC)cc1)C(C)=O
InChIInChI=1S/C15H19NO5/c1-4-20-12-8-6-11(7-9-12)14(18)16-13(10(3)17)15(19)21-5-2/h6-9,13H,4-5H2,1-3H3,(H,16,18)
InChIKeyNDADCIJRRUIGFL-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.34
Rot. Bonds7

About ethyl 2-[(4-ethoxybenzoyl)amino]-3-oxobutanoate

ethyl 2-[(4-ethoxybenzoyl)amino]-3-oxobutanoate (PubChem CID 155594219) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is ethyl 2-[(4-ethoxybenzoyl)amino]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[(4-ethoxybenzoyl)amino]-3-oxobutanoate
PubChem CID155594219
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Nameethyl 2-[(4-ethoxybenzoyl)amino]-3-oxobutanoate
SMILESCCOC(=O)C(NC(=O)c1ccc(OCC)cc1)C(C)=O
InChIInChI=1S/C15H19NO5/c1-4-20-12-8-6-11(7-9-12)14(18)16-13(10(3)17)15(19)21-5-2/h6-9,13H,4-5H2,1-3H3,(H,16,18)
InChIKeyNDADCIJRRUIGFL-UHFFFAOYSA-N
XLogP1.34
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.34
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

diethyl 2-[(4-methylbenzoyl)amino]propanedioate
CID 17447783
N-[(2R)-butan-2-yl]-4-ethoxybenzamide
CID 721844
ethyl (2S,3R)-3-amino-2-[(4-ethoxybenzoyl)amino]-4,4,4-trifluorobutanoate
CID 70890771
4-ethoxy-N-(4-hydroxybutan-2-yl)benzamide
CID 81042787
ethyl 2-[[4-(2-methylpropoxy)benzoyl]amino]propanoate
CID 61343512
ethyl 2-[(4-methoxybenzoyl)amino]-3-oxobutanoate;ethyl 2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carboxylate
CID 158158969
N-(1-bromobutan-2-yl)-4-ethoxybenzamide
CID 114307651
diethyl 3,4-diacetyl-2,5-dibenzamidohex-3-enedioate
CID 138392491
(2S)-2-[(4-ethoxybenzoyl)amino]hexanoic acid
CID 107144444
ethyl (2R,3R)-2-[(4-butoxybenzoyl)amino]-3-hydroxybutanoate
CID 95635789
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-ethoxybenzamide
CID 89072084
ethyl (3S)-3-[(4-ethoxybenzoyl)amino]-3-(4-methylphenyl)propanoate
CID 7045180

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-ethoxybenzoyl)amino]-3-oxobutanoate?
The IUPAC name of ethyl 2-[(4-ethoxybenzoyl)amino]-3-oxobutanoate (CID 155594219) is ethyl 2-[(4-ethoxybenzoyl)amino]-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[(4-ethoxybenzoyl)amino]-3-oxobutanoate?
The canonical SMILES for ethyl 2-[(4-ethoxybenzoyl)amino]-3-oxobutanoate is CCOC(=O)C(NC(=O)c1ccc(OCC)cc1)C(C)=O.
What is the InChIKey of ethyl 2-[(4-ethoxybenzoyl)amino]-3-oxobutanoate?
The InChIKey is NDADCIJRRUIGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-4-20-12-8-6-11(7-9-12)14(18)16-13(10(3)17)15(19)21-5-2/h6-9,13H,4-5H2,1-3H3,(H,16,18).
What are the key properties of ethyl 2-[(4-ethoxybenzoyl)amino]-3-oxobutanoate?
ethyl 2-[(4-ethoxybenzoyl)amino]-3-oxobutanoate has a molecular weight of 293.32 g/mol, XLogP of 1.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-ethoxybenzoyl)amino]-3-oxobutanoate is sourced from PubChem (CID 155594219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).