[1-(cyanomethyl)cyclobutyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate

C18H21NO3 — CID 166212963

IUPAC[1-(cyanomethyl)cyclobutyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
SMILESCc1ccc(C)c(C(=O)CCC(=O)OC2(CC#N)CCC2)c1
InChIInChI=1S/C18H21NO3/c1-13-4-5-14(2)15(12-13)16(20)6-7-17(21)22-18(10-11-19)8-3-9-18/h4-5,12H,3,6-10H2,1-2H3
InChIKeyYRLZSEDSLGLENY-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.65
Rot. Bonds6

About [1-(cyanomethyl)cyclobutyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate

[1-(cyanomethyl)cyclobutyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate (PubChem CID 166212963) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is [1-(cyanomethyl)cyclobutyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[1-(cyanomethyl)cyclobutyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
PubChem CID166212963
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name[1-(cyanomethyl)cyclobutyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
SMILESCc1ccc(C)c(C(=O)CCC(=O)OC2(CC#N)CCC2)c1
InChIInChI=1S/C18H21NO3/c1-13-4-5-14(2)15(12-13)16(20)6-7-17(21)22-18(10-11-19)8-3-9-18/h4-5,12H,3,6-10H2,1-2H3
InChIKeyYRLZSEDSLGLENY-UHFFFAOYSA-N
XLogP3.65
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [1-(cyanomethyl)cyclobutyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate with MolForge

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Related Compounds

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7213043
N-(1-cyanocyclopentyl)-4-(2,5-dimethylphenyl)-4-oxobutanamide
CID 87017526
[2-(4-cyanoanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212983
1-(2,5-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione
CID 94101970
[2-(cyclopentylamino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212906
1-(2,5-dimethylphenyl)-3-pyrrolidin-1-ylpropan-1-one
CID 82050255
methyl 1-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-4-methylcyclohexane-1-carboxylate
CID 55979639
2-chloro-1-(2,5-dimethylphenyl)ethanone
CID 2363693
[2-(2,4-dimethylanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212915
[2-(methylcarbamoylamino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212577
3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-1-(2,5-dimethylphenyl)propan-1-one;hydrochloride
CID 120858607
1-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-N,N-diethylcyclohexane-1-carboxamide
CID 55981090

Frequently Asked Questions

What is the IUPAC name of [1-(cyanomethyl)cyclobutyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate?
The IUPAC name of [1-(cyanomethyl)cyclobutyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate (CID 166212963) is [1-(cyanomethyl)cyclobutyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate.
What is the SMILES notation for [1-(cyanomethyl)cyclobutyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate?
The canonical SMILES for [1-(cyanomethyl)cyclobutyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate is Cc1ccc(C)c(C(=O)CCC(=O)OC2(CC#N)CCC2)c1.
What is the InChIKey of [1-(cyanomethyl)cyclobutyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate?
The InChIKey is YRLZSEDSLGLENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-13-4-5-14(2)15(12-13)16(20)6-7-17(21)22-18(10-11-19)8-3-9-18/h4-5,12H,3,6-10H2,1-2H3.
What are the key properties of [1-(cyanomethyl)cyclobutyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate?
[1-(cyanomethyl)cyclobutyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate has a molecular weight of 299.37 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyanomethyl)cyclobutyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate is sourced from PubChem (CID 166212963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).