methyl 2-cyclobutyl-2-hydroxy-2-phenylacetate

C13H16O3 — CID 14583

IUPACmethyl 2-cyclobutyl-2-hydroxy-2-phenylacetate
SMILESCOC(=O)C(O)(c1ccccc1)C1CCC1
InChIInChI=1S/C13H16O3/c1-16-12(14)13(15,11-8-5-9-11)10-6-3-2-4-7-10/h2-4,6-7,11,15H,5,8-9H2,1H3
InChIKeyYXPHFWYCSAYUAB-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.85
Rot. Bonds3

About methyl 2-cyclobutyl-2-hydroxy-2-phenylacetate

methyl 2-cyclobutyl-2-hydroxy-2-phenylacetate (PubChem CID 14583) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl 2-cyclobutyl-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-cyclobutyl-2-hydroxy-2-phenylacetate
PubChem CID14583
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namemethyl 2-cyclobutyl-2-hydroxy-2-phenylacetate
SMILESCOC(=O)C(O)(c1ccccc1)C1CCC1
InChIInChI=1S/C13H16O3/c1-16-12(14)13(15,11-8-5-9-11)10-6-3-2-4-7-10/h2-4,6-7,11,15H,5,8-9H2,1H3
InChIKeyYXPHFWYCSAYUAB-UHFFFAOYSA-N
XLogP1.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclobutyl-2-hydroxy-2-phenylacetate?
The IUPAC name of methyl 2-cyclobutyl-2-hydroxy-2-phenylacetate (CID 14583) is methyl 2-cyclobutyl-2-hydroxy-2-phenylacetate.
What is the SMILES notation for methyl 2-cyclobutyl-2-hydroxy-2-phenylacetate?
The canonical SMILES for methyl 2-cyclobutyl-2-hydroxy-2-phenylacetate is COC(=O)C(O)(c1ccccc1)C1CCC1.
What is the InChIKey of methyl 2-cyclobutyl-2-hydroxy-2-phenylacetate?
The InChIKey is YXPHFWYCSAYUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-16-12(14)13(15,11-8-5-9-11)10-6-3-2-4-7-10/h2-4,6-7,11,15H,5,8-9H2,1H3.
What are the key properties of methyl 2-cyclobutyl-2-hydroxy-2-phenylacetate?
methyl 2-cyclobutyl-2-hydroxy-2-phenylacetate has a molecular weight of 220.27 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclobutyl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 14583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).