3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanoic acid

C8H12F2O5 — CID 70971511

IUPAC3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanoic acid
SMILESCC1(C)OC[C@H](C(O)C(F)(F)C(=O)O)O1
InChIInChI=1S/C8H12F2O5/c1-7(2)14-3-4(15-7)5(11)8(9,10)6(12)13/h4-5,11H,3H2,1-2H3,(H,12,13)/t4-,5?/m1/s1
InChIKeyXHRFSYQVJMBDEE-CNZKWPKMSA-N
MW226.17 g/mol
LogP0.22
Rot. Bonds3

About 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanoic acid

3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanoic acid (PubChem CID 70971511) has the molecular formula C8H12F2O5 and a molecular weight of 226.17 g/mol. Its IUPAC name is 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanoic acid
PubChem CID70971511
Molecular FormulaC8H12F2O5
Molecular Weight226.17 g/mol
Exact Mass226.07
IUPAC Name3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanoic acid
SMILESCC1(C)OC[C@H](C(O)C(F)(F)C(=O)O)O1
InChIInChI=1S/C8H12F2O5/c1-7(2)14-3-4(15-7)5(11)8(9,10)6(12)13/h4-5,11H,3H2,1-2H3,(H,12,13)/t4-,5?/m1/s1
InChIKeyXHRFSYQVJMBDEE-CNZKWPKMSA-N
XLogP0.22
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.17
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanoic acid?
The IUPAC name of 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanoic acid (CID 70971511) is 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanoic acid.
What is the SMILES notation for 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanoic acid?
The canonical SMILES for 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanoic acid is CC1(C)OC[C@H](C(O)C(F)(F)C(=O)O)O1.
What is the InChIKey of 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanoic acid?
The InChIKey is XHRFSYQVJMBDEE-CNZKWPKMSA-N. The full InChI is InChI=1S/C8H12F2O5/c1-7(2)14-3-4(15-7)5(11)8(9,10)6(12)13/h4-5,11H,3H2,1-2H3,(H,12,13)/t4-,5?/m1/s1.
What are the key properties of 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanoic acid?
3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanoic acid has a molecular weight of 226.17 g/mol, XLogP of 0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanoic acid is sourced from PubChem (CID 70971511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).