ethyl (2R,3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylbutanoate

C12H21FO4 — CID 89448775

IUPACethyl (2R,3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylbutanoate
SMILESCCOC(=O)[C@](C)(F)[C@H](C)C1COC(C)(C)O1
InChIInChI=1S/C12H21FO4/c1-6-15-10(14)12(5,13)8(2)9-7-16-11(3,4)17-9/h8-9H,6-7H2,1-5H3/t8-,9?,12-/m1/s1
InChIKeyIJYCGSOTZAINJH-YKXYSFTHSA-N
MW248.29 g/mol
LogP2.07
Rot. Bonds4

About ethyl (2R,3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylbutanoate

ethyl (2R,3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylbutanoate (PubChem CID 89448775) has the molecular formula C12H21FO4 and a molecular weight of 248.29 g/mol. Its IUPAC name is ethyl (2R,3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylbutanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylbutanoate
PubChem CID89448775
Molecular FormulaC12H21FO4
Molecular Weight248.29 g/mol
Exact Mass248.14
IUPAC Nameethyl (2R,3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylbutanoate
SMILESCCOC(=O)[C@](C)(F)[C@H](C)C1COC(C)(C)O1
InChIInChI=1S/C12H21FO4/c1-6-15-10(14)12(5,13)8(2)9-7-16-11(3,4)17-9/h8-9H,6-7H2,1-5H3/t8-,9?,12-/m1/s1
InChIKeyIJYCGSOTZAINJH-YKXYSFTHSA-N
XLogP2.07
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylbutanoate?
The IUPAC name of ethyl (2R,3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylbutanoate (CID 89448775) is ethyl (2R,3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylbutanoate.
What is the SMILES notation for ethyl (2R,3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylbutanoate?
The canonical SMILES for ethyl (2R,3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylbutanoate is CCOC(=O)[C@](C)(F)[C@H](C)C1COC(C)(C)O1.
What is the InChIKey of ethyl (2R,3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylbutanoate?
The InChIKey is IJYCGSOTZAINJH-YKXYSFTHSA-N. The full InChI is InChI=1S/C12H21FO4/c1-6-15-10(14)12(5,13)8(2)9-7-16-11(3,4)17-9/h8-9H,6-7H2,1-5H3/t8-,9?,12-/m1/s1.
What are the key properties of ethyl (2R,3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylbutanoate?
ethyl (2R,3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylbutanoate has a molecular weight of 248.29 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylbutanoate is sourced from PubChem (CID 89448775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).