2-[1-(4-cyanophenyl)cyclobutyl]oxy-3,3-dimethylbutanoic acid

C17H21NO3 — CID 67365914

IUPAC2-[1-(4-cyanophenyl)cyclobutyl]oxy-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(OC1(c2ccc(C#N)cc2)CCC1)C(=O)O
InChIInChI=1S/C17H21NO3/c1-16(2,3)14(15(19)20)21-17(9-4-10-17)13-7-5-12(11-18)6-8-13/h5-8,14H,4,9-10H2,1-3H3,(H,19,20)
InChIKeyGKDYHYZMKMATHT-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.45
Rot. Bonds4

About 2-[1-(4-cyanophenyl)cyclobutyl]oxy-3,3-dimethylbutanoic acid

2-[1-(4-cyanophenyl)cyclobutyl]oxy-3,3-dimethylbutanoic acid (PubChem CID 67365914) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[1-(4-cyanophenyl)cyclobutyl]oxy-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[1-(4-cyanophenyl)cyclobutyl]oxy-3,3-dimethylbutanoic acid
PubChem CID67365914
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name2-[1-(4-cyanophenyl)cyclobutyl]oxy-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(OC1(c2ccc(C#N)cc2)CCC1)C(=O)O
InChIInChI=1S/C17H21NO3/c1-16(2,3)14(15(19)20)21-17(9-4-10-17)13-7-5-12(11-18)6-8-13/h5-8,14H,4,9-10H2,1-3H3,(H,19,20)
InChIKeyGKDYHYZMKMATHT-UHFFFAOYSA-N
XLogP3.45
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-cyanophenyl)cyclobutyl]oxy-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[1-(4-cyanophenyl)cyclobutyl]oxy-3,3-dimethylbutanoic acid (CID 67365914) is 2-[1-(4-cyanophenyl)cyclobutyl]oxy-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[1-(4-cyanophenyl)cyclobutyl]oxy-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[1-(4-cyanophenyl)cyclobutyl]oxy-3,3-dimethylbutanoic acid is CC(C)(C)C(OC1(c2ccc(C#N)cc2)CCC1)C(=O)O.
What is the InChIKey of 2-[1-(4-cyanophenyl)cyclobutyl]oxy-3,3-dimethylbutanoic acid?
The InChIKey is GKDYHYZMKMATHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-16(2,3)14(15(19)20)21-17(9-4-10-17)13-7-5-12(11-18)6-8-13/h5-8,14H,4,9-10H2,1-3H3,(H,19,20).
What are the key properties of 2-[1-(4-cyanophenyl)cyclobutyl]oxy-3,3-dimethylbutanoic acid?
2-[1-(4-cyanophenyl)cyclobutyl]oxy-3,3-dimethylbutanoic acid has a molecular weight of 287.36 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-cyanophenyl)cyclobutyl]oxy-3,3-dimethylbutanoic acid is sourced from PubChem (CID 67365914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).