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

C11H18F2O4 — CID 59408202

IUPACethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobutanoate
SMILESCCOC(=O)C(F)(F)C(C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C11H18F2O4/c1-5-15-9(14)11(12,13)7(2)8-6-16-10(3,4)17-8/h7-8H,5-6H2,1-4H3/t7?,8-/m1/s1
InChIKeyWZNGMQNETONMHH-BRFYHDHCSA-N
MW252.26 g/mol
LogP1.97
Rot. Bonds4

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

ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobutanoate (PubChem CID 59408202) has the molecular formula C11H18F2O4 and a molecular weight of 252.26 g/mol. Its IUPAC name is ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobutanoate.

Molecular Properties

Compound Nameethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobutanoate
PubChem CID59408202
Molecular FormulaC11H18F2O4
Molecular Weight252.26 g/mol
Exact Mass252.12
IUPAC Nameethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobutanoate
SMILESCCOC(=O)C(F)(F)C(C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C11H18F2O4/c1-5-15-9(14)11(12,13)7(2)8-6-16-10(3,4)17-8/h7-8H,5-6H2,1-4H3/t7?,8-/m1/s1
InChIKeyWZNGMQNETONMHH-BRFYHDHCSA-N
XLogP1.97
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-difluorobutanoate?
The IUPAC name of ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobutanoate (CID 59408202) is ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobutanoate.
What is the SMILES notation for ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobutanoate?
The canonical SMILES for ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobutanoate is CCOC(=O)C(F)(F)C(C)[C@H]1COC(C)(C)O1.
What is the InChIKey of ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobutanoate?
The InChIKey is WZNGMQNETONMHH-BRFYHDHCSA-N. The full InChI is InChI=1S/C11H18F2O4/c1-5-15-9(14)11(12,13)7(2)8-6-16-10(3,4)17-8/h7-8H,5-6H2,1-4H3/t7?,8-/m1/s1.
What are the key properties of ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobutanoate?
ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobutanoate has a molecular weight of 252.26 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 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-difluorobutanoate is sourced from PubChem (CID 59408202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).