tert-butyl 2-(3,3-difluorocyclopentyl)-2-(4-methylphenyl)acetate

C18H24F2O2 — CID 58136426

IUPACtert-butyl 2-(3,3-difluorocyclopentyl)-2-(4-methylphenyl)acetate
SMILESCc1ccc(C(C(=O)OC(C)(C)C)C2CCC(F)(F)C2)cc1
InChIInChI=1S/C18H24F2O2/c1-12-5-7-13(8-6-12)15(16(21)22-17(2,3)4)14-9-10-18(19,20)11-14/h5-8,14-15H,9-11H2,1-4H3
InChIKeyIVOPICYLODWUHI-UHFFFAOYSA-N
MW310.38 g/mol
LogP4.86
Rot. Bonds3

About tert-butyl 2-(3,3-difluorocyclopentyl)-2-(4-methylphenyl)acetate

tert-butyl 2-(3,3-difluorocyclopentyl)-2-(4-methylphenyl)acetate (PubChem CID 58136426) has the molecular formula C18H24F2O2 and a molecular weight of 310.38 g/mol. Its IUPAC name is tert-butyl 2-(3,3-difluorocyclopentyl)-2-(4-methylphenyl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(3,3-difluorocyclopentyl)-2-(4-methylphenyl)acetate
PubChem CID58136426
Molecular FormulaC18H24F2O2
Molecular Weight310.38 g/mol
Exact Mass310.17
IUPAC Nametert-butyl 2-(3,3-difluorocyclopentyl)-2-(4-methylphenyl)acetate
SMILESCc1ccc(C(C(=O)OC(C)(C)C)C2CCC(F)(F)C2)cc1
InChIInChI=1S/C18H24F2O2/c1-12-5-7-13(8-6-12)15(16(21)22-17(2,3)4)14-9-10-18(19,20)11-14/h5-8,14-15H,9-11H2,1-4H3
InChIKeyIVOPICYLODWUHI-UHFFFAOYSA-N
XLogP4.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3,3-difluorocyclopentyl)-2-(4-methylphenyl)acetate?
The IUPAC name of tert-butyl 2-(3,3-difluorocyclopentyl)-2-(4-methylphenyl)acetate (CID 58136426) is tert-butyl 2-(3,3-difluorocyclopentyl)-2-(4-methylphenyl)acetate.
What is the SMILES notation for tert-butyl 2-(3,3-difluorocyclopentyl)-2-(4-methylphenyl)acetate?
The canonical SMILES for tert-butyl 2-(3,3-difluorocyclopentyl)-2-(4-methylphenyl)acetate is Cc1ccc(C(C(=O)OC(C)(C)C)C2CCC(F)(F)C2)cc1.
What is the InChIKey of tert-butyl 2-(3,3-difluorocyclopentyl)-2-(4-methylphenyl)acetate?
The InChIKey is IVOPICYLODWUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2O2/c1-12-5-7-13(8-6-12)15(16(21)22-17(2,3)4)14-9-10-18(19,20)11-14/h5-8,14-15H,9-11H2,1-4H3.
What are the key properties of tert-butyl 2-(3,3-difluorocyclopentyl)-2-(4-methylphenyl)acetate?
tert-butyl 2-(3,3-difluorocyclopentyl)-2-(4-methylphenyl)acetate has a molecular weight of 310.38 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3,3-difluorocyclopentyl)-2-(4-methylphenyl)acetate is sourced from PubChem (CID 58136426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).