[(3,3-difluorocyclopentyl)-ethoxycarbonyloxymethyl] acetate

C11H16F2O5 — CID 70142593

IUPAC[(3,3-difluorocyclopentyl)-ethoxycarbonyloxymethyl] acetate
SMILESCCOC(=O)OC(OC(C)=O)C1CCC(F)(F)C1
InChIInChI=1S/C11H16F2O5/c1-3-16-10(15)18-9(17-7(2)14)8-4-5-11(12,13)6-8/h8-9H,3-6H2,1-2H3
InChIKeyYMHWLRCPBDLEHC-UHFFFAOYSA-N
MW266.24 g/mol
LogP2.48
Rot. Bonds4

About [(3,3-difluorocyclopentyl)-ethoxycarbonyloxymethyl] acetate

[(3,3-difluorocyclopentyl)-ethoxycarbonyloxymethyl] acetate (PubChem CID 70142593) has the molecular formula C11H16F2O5 and a molecular weight of 266.24 g/mol. Its IUPAC name is [(3,3-difluorocyclopentyl)-ethoxycarbonyloxymethyl] acetate.

Molecular Properties

Compound Name[(3,3-difluorocyclopentyl)-ethoxycarbonyloxymethyl] acetate
PubChem CID70142593
Molecular FormulaC11H16F2O5
Molecular Weight266.24 g/mol
Exact Mass266.10
IUPAC Name[(3,3-difluorocyclopentyl)-ethoxycarbonyloxymethyl] acetate
SMILESCCOC(=O)OC(OC(C)=O)C1CCC(F)(F)C1
InChIInChI=1S/C11H16F2O5/c1-3-16-10(15)18-9(17-7(2)14)8-4-5-11(12,13)6-8/h8-9H,3-6H2,1-2H3
InChIKeyYMHWLRCPBDLEHC-UHFFFAOYSA-N
XLogP2.48
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.24
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3,3-difluorocyclopentyl)-ethoxycarbonyloxymethyl] acetate?
The IUPAC name of [(3,3-difluorocyclopentyl)-ethoxycarbonyloxymethyl] acetate (CID 70142593) is [(3,3-difluorocyclopentyl)-ethoxycarbonyloxymethyl] acetate.
What is the SMILES notation for [(3,3-difluorocyclopentyl)-ethoxycarbonyloxymethyl] acetate?
The canonical SMILES for [(3,3-difluorocyclopentyl)-ethoxycarbonyloxymethyl] acetate is CCOC(=O)OC(OC(C)=O)C1CCC(F)(F)C1.
What is the InChIKey of [(3,3-difluorocyclopentyl)-ethoxycarbonyloxymethyl] acetate?
The InChIKey is YMHWLRCPBDLEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2O5/c1-3-16-10(15)18-9(17-7(2)14)8-4-5-11(12,13)6-8/h8-9H,3-6H2,1-2H3.
What are the key properties of [(3,3-difluorocyclopentyl)-ethoxycarbonyloxymethyl] acetate?
[(3,3-difluorocyclopentyl)-ethoxycarbonyloxymethyl] acetate has a molecular weight of 266.24 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3,3-difluorocyclopentyl)-ethoxycarbonyloxymethyl] acetate is sourced from PubChem (CID 70142593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).