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

C8H12F2O5 — CID 24877863

IUPAC(3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypropanoic acid
SMILESCC1(C)OCC([C@@H](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-BRJRFNKRSA-N
MW226.17 g/mol
LogP0.22
Rot. Bonds3

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

(3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypropanoic acid (PubChem CID 24877863) has the molecular formula C8H12F2O5 and a molecular weight of 226.17 g/mol. Its IUPAC name is (3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypropanoic acid
PubChem CID24877863
Molecular FormulaC8H12F2O5
Molecular Weight226.17 g/mol
Exact Mass226.07
IUPAC Name(3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypropanoic acid
SMILESCC1(C)OCC([C@@H](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-BRJRFNKRSA-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 (3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypropanoic acid?
The IUPAC name of (3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypropanoic acid (CID 24877863) is (3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypropanoic acid.
What is the SMILES notation for (3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypropanoic acid?
The canonical SMILES for (3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypropanoic acid is CC1(C)OCC([C@@H](O)C(F)(F)C(=O)O)O1.
What is the InChIKey of (3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypropanoic acid?
The InChIKey is XHRFSYQVJMBDEE-BRJRFNKRSA-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 (3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypropanoic acid?
(3R)-3-(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 (3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypropanoic acid is sourced from PubChem (CID 24877863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).