methyl 4-[3-(cyanomethyl)-4-methoxy-3-methyl-4-oxobutan-2-yl]benzoate

C16H19NO4 — CID 175053944

IUPACmethyl 4-[3-(cyanomethyl)-4-methoxy-3-methyl-4-oxobutan-2-yl]benzoate
SMILESCOC(=O)c1ccc(C(C)C(C)(CC#N)C(=O)OC)cc1
InChIInChI=1S/C16H19NO4/c1-11(16(2,9-10-17)15(19)21-4)12-5-7-13(8-6-12)14(18)20-3/h5-8,11H,9H2,1-4H3
InChIKeyAKGYVVJDDSSOPF-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.67
Rot. Bonds5

About methyl 4-[3-(cyanomethyl)-4-methoxy-3-methyl-4-oxobutan-2-yl]benzoate

methyl 4-[3-(cyanomethyl)-4-methoxy-3-methyl-4-oxobutan-2-yl]benzoate (PubChem CID 175053944) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is methyl 4-[3-(cyanomethyl)-4-methoxy-3-methyl-4-oxobutan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(cyanomethyl)-4-methoxy-3-methyl-4-oxobutan-2-yl]benzoate
PubChem CID175053944
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Namemethyl 4-[3-(cyanomethyl)-4-methoxy-3-methyl-4-oxobutan-2-yl]benzoate
SMILESCOC(=O)c1ccc(C(C)C(C)(CC#N)C(=O)OC)cc1
InChIInChI=1S/C16H19NO4/c1-11(16(2,9-10-17)15(19)21-4)12-5-7-13(8-6-12)14(18)20-3/h5-8,11H,9H2,1-4H3
InChIKeyAKGYVVJDDSSOPF-UHFFFAOYSA-N
XLogP2.67
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[3-(cyanomethyl)-4-methoxy-3-methyl-4-oxobutan-2-yl]benzoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(cyanomethyl)-4-methoxy-3-methyl-4-oxobutan-2-yl]benzoate?
The IUPAC name of methyl 4-[3-(cyanomethyl)-4-methoxy-3-methyl-4-oxobutan-2-yl]benzoate (CID 175053944) is methyl 4-[3-(cyanomethyl)-4-methoxy-3-methyl-4-oxobutan-2-yl]benzoate.
What is the SMILES notation for methyl 4-[3-(cyanomethyl)-4-methoxy-3-methyl-4-oxobutan-2-yl]benzoate?
The canonical SMILES for methyl 4-[3-(cyanomethyl)-4-methoxy-3-methyl-4-oxobutan-2-yl]benzoate is COC(=O)c1ccc(C(C)C(C)(CC#N)C(=O)OC)cc1.
What is the InChIKey of methyl 4-[3-(cyanomethyl)-4-methoxy-3-methyl-4-oxobutan-2-yl]benzoate?
The InChIKey is AKGYVVJDDSSOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-11(16(2,9-10-17)15(19)21-4)12-5-7-13(8-6-12)14(18)20-3/h5-8,11H,9H2,1-4H3.
What are the key properties of methyl 4-[3-(cyanomethyl)-4-methoxy-3-methyl-4-oxobutan-2-yl]benzoate?
methyl 4-[3-(cyanomethyl)-4-methoxy-3-methyl-4-oxobutan-2-yl]benzoate has a molecular weight of 289.33 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(cyanomethyl)-4-methoxy-3-methyl-4-oxobutan-2-yl]benzoate is sourced from PubChem (CID 175053944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).