dimethyl 2-[(4-ethynylbenzoyl)amino]butanedioate

C15H15NO5 — CID 102006236

IUPACdimethyl 2-[(4-ethynylbenzoyl)amino]butanedioate
SMILESC#Cc1ccc(C(=O)NC(CC(=O)OC)C(=O)OC)cc1
InChIInChI=1S/C15H15NO5/c1-4-10-5-7-11(8-6-10)14(18)16-12(15(19)21-3)9-13(17)20-2/h1,5-8,12H,9H2,2-3H3,(H,16,18)
InChIKeyLWOXKSWHZOGJNR-UHFFFAOYSA-N
MW289.29 g/mol
LogP0.50
Rot. Bonds5

About dimethyl 2-[(4-ethynylbenzoyl)amino]butanedioate

dimethyl 2-[(4-ethynylbenzoyl)amino]butanedioate (PubChem CID 102006236) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is dimethyl 2-[(4-ethynylbenzoyl)amino]butanedioate.

Molecular Properties

Compound Namedimethyl 2-[(4-ethynylbenzoyl)amino]butanedioate
PubChem CID102006236
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Namedimethyl 2-[(4-ethynylbenzoyl)amino]butanedioate
SMILESC#Cc1ccc(C(=O)NC(CC(=O)OC)C(=O)OC)cc1
InChIInChI=1S/C15H15NO5/c1-4-10-5-7-11(8-6-10)14(18)16-12(15(19)21-3)9-13(17)20-2/h1,5-8,12H,9H2,2-3H3,(H,16,18)
InChIKeyLWOXKSWHZOGJNR-UHFFFAOYSA-N
XLogP0.50
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(4-ethynylbenzoyl)amino]-3-hydroxypropanoate
CID 123386336
dimethyl 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]butanedioate
CID 123357052
methyl 2-[(4-cyanobenzoyl)amino]butanoate
CID 113252769
(3R)-3-benzamido-4-methoxy-4-oxobutanoic acid
CID 124500287
ethyl 2-[(4-ethynylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 174743272
4-ethynyl-N-[(2R)-1-hydroxypropan-2-yl]benzamide
CID 101217626
methyl (2S)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]butanoate
CID 89042744
2-benzamido-4-methoxy-4-oxobutanoic acid;ethane
CID 142855999
dimethyl (2S)-2-[(4-chlorobenzoyl)amino]pentanedioate
CID 52694056
ethyl (2S,3R)-2-[(4-ethynylbenzoyl)amino]-3-hydroxybutanoate
CID 141377417
dimethyl 2-[(3-bromo-5-hydroxybenzoyl)amino]butanedioate
CID 118225690
4-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]benzoic acid
CID 56977908

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(4-ethynylbenzoyl)amino]butanedioate?
The IUPAC name of dimethyl 2-[(4-ethynylbenzoyl)amino]butanedioate (CID 102006236) is dimethyl 2-[(4-ethynylbenzoyl)amino]butanedioate.
What is the SMILES notation for dimethyl 2-[(4-ethynylbenzoyl)amino]butanedioate?
The canonical SMILES for dimethyl 2-[(4-ethynylbenzoyl)amino]butanedioate is C#Cc1ccc(C(=O)NC(CC(=O)OC)C(=O)OC)cc1.
What is the InChIKey of dimethyl 2-[(4-ethynylbenzoyl)amino]butanedioate?
The InChIKey is LWOXKSWHZOGJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5/c1-4-10-5-7-11(8-6-10)14(18)16-12(15(19)21-3)9-13(17)20-2/h1,5-8,12H,9H2,2-3H3,(H,16,18).
What are the key properties of dimethyl 2-[(4-ethynylbenzoyl)amino]butanedioate?
dimethyl 2-[(4-ethynylbenzoyl)amino]butanedioate has a molecular weight of 289.29 g/mol, XLogP of 0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(4-ethynylbenzoyl)amino]butanedioate is sourced from PubChem (CID 102006236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).