[2-(3-cyanoanilino)-2-oxoethyl] cyclobutanecarboxylate

C14H14N2O3 — CID 7717397

IUPAC[2-(3-cyanoanilino)-2-oxoethyl] cyclobutanecarboxylate
SMILESN#Cc1cccc(NC(=O)COC(=O)C2CCC2)c1
InChIInChI=1S/C14H14N2O3/c15-8-10-3-1-6-12(7-10)16-13(17)9-19-14(18)11-4-2-5-11/h1,3,6-7,11H,2,4-5,9H2,(H,16,17)
InChIKeyGTIBMXBHQZBSSF-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.84
Rot. Bonds4

About [2-(3-cyanoanilino)-2-oxoethyl] cyclobutanecarboxylate

[2-(3-cyanoanilino)-2-oxoethyl] cyclobutanecarboxylate (PubChem CID 7717397) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is [2-(3-cyanoanilino)-2-oxoethyl] cyclobutanecarboxylate.

Molecular Properties

Compound Name[2-(3-cyanoanilino)-2-oxoethyl] cyclobutanecarboxylate
PubChem CID7717397
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name[2-(3-cyanoanilino)-2-oxoethyl] cyclobutanecarboxylate
SMILESN#Cc1cccc(NC(=O)COC(=O)C2CCC2)c1
InChIInChI=1S/C14H14N2O3/c15-8-10-3-1-6-12(7-10)16-13(17)9-19-14(18)11-4-2-5-11/h1,3,6-7,11H,2,4-5,9H2,(H,16,17)
InChIKeyGTIBMXBHQZBSSF-UHFFFAOYSA-N
XLogP1.84
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl [(2-cyanophenyl)amino](oxo)acetate
CID 319444
[2-(2-Cyanoanilino)-2-oxoethyl] butanoate
CID 2508685
[2-(2-Cyano-4-nitroanilino)-2-oxoethyl] butanoate
CID 4615121
N-(2-cyanophenyl)-2-methoxyacetamide
CID 1224046
[2-(4-Cyanoanilino)-2-oxoethyl] cyclobutanecarboxylate
CID 2432881
[2-(3-Fluoro-4-methylanilino)-2-oxoethyl] pentanoate
CID 2458262
[2-(2-Cyanoanilino)-2-oxoethyl] 3-phenylpropanoate
CID 2337931
1-(3-Cyanoanilino)-1-oxopropan-2-yl cyclohexylacetate
CID 24979869
Acetamide, N-(3-methylphenyl)-2-acetoxy-
CID 531943
Ethyl 2-[2-cyano-4-(dimethylamino)anilino]-2-oxoacetate
CID 12715738
Ethyl 2-(4-amino-2-cyanoanilino)-2-oxoacetate
CID 12715739
[3-Amino-2-Cyanophenylamino]Oxoacetic Acid Ethyl Ester
CID 12715740

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] cyclobutanecarboxylate?
The IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] cyclobutanecarboxylate (CID 7717397) is [2-(3-cyanoanilino)-2-oxoethyl] cyclobutanecarboxylate.
What is the SMILES notation for [2-(3-cyanoanilino)-2-oxoethyl] cyclobutanecarboxylate?
The canonical SMILES for [2-(3-cyanoanilino)-2-oxoethyl] cyclobutanecarboxylate is N#Cc1cccc(NC(=O)COC(=O)C2CCC2)c1.
What is the InChIKey of [2-(3-cyanoanilino)-2-oxoethyl] cyclobutanecarboxylate?
The InChIKey is GTIBMXBHQZBSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c15-8-10-3-1-6-12(7-10)16-13(17)9-19-14(18)11-4-2-5-11/h1,3,6-7,11H,2,4-5,9H2,(H,16,17).
What are the key properties of [2-(3-cyanoanilino)-2-oxoethyl] cyclobutanecarboxylate?
[2-(3-cyanoanilino)-2-oxoethyl] cyclobutanecarboxylate has a molecular weight of 258.28 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyanoanilino)-2-oxoethyl] cyclobutanecarboxylate is sourced from PubChem (CID 7717397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).