ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-4-hydroxybutanoate

C11H18F2O5 — CID 143559203

IUPACethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-4-hydroxybutanoate
SMILESCCOC(=O)C(F)(F)C(CO)[C@H]1COC(C)(C)O1
InChIInChI=1S/C11H18F2O5/c1-4-16-9(15)11(12,13)7(5-14)8-6-17-10(2,3)18-8/h7-8,14H,4-6H2,1-3H3/t7?,8-/m1/s1
InChIKeyKACXXIPUEZPIBY-BRFYHDHCSA-N
MW268.26 g/mol
LogP0.94
Rot. Bonds5

About ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-4-hydroxybutanoate

ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-4-hydroxybutanoate (PubChem CID 143559203) has the molecular formula C11H18F2O5 and a molecular weight of 268.26 g/mol. Its IUPAC name is ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-4-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-4-hydroxybutanoate
PubChem CID143559203
Molecular FormulaC11H18F2O5
Molecular Weight268.26 g/mol
Exact Mass268.11
IUPAC Nameethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-4-hydroxybutanoate
SMILESCCOC(=O)C(F)(F)C(CO)[C@H]1COC(C)(C)O1
InChIInChI=1S/C11H18F2O5/c1-4-16-9(15)11(12,13)7(5-14)8-6-17-10(2,3)18-8/h7-8,14H,4-6H2,1-3H3/t7?,8-/m1/s1
InChIKeyKACXXIPUEZPIBY-BRFYHDHCSA-N
XLogP0.94
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-4-hydroxybutanoate?
The IUPAC name of ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-4-hydroxybutanoate (CID 143559203) is ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-4-hydroxybutanoate.
What is the SMILES notation for ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-4-hydroxybutanoate?
The canonical SMILES for ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-4-hydroxybutanoate is CCOC(=O)C(F)(F)C(CO)[C@H]1COC(C)(C)O1.
What is the InChIKey of ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-4-hydroxybutanoate?
The InChIKey is KACXXIPUEZPIBY-BRFYHDHCSA-N. The full InChI is InChI=1S/C11H18F2O5/c1-4-16-9(15)11(12,13)7(5-14)8-6-17-10(2,3)18-8/h7-8,14H,4-6H2,1-3H3/t7?,8-/m1/s1.
What are the key properties of ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-4-hydroxybutanoate?
ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-4-hydroxybutanoate has a molecular weight of 268.26 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-4-hydroxybutanoate is sourced from PubChem (CID 143559203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).