ethyl (3S)-2,2-difluoro-3-hydroxy-3-[(2S,4S)-2-methoxy-2-methyl-1,3-dioxolan-4-yl]propanoate

C10H16F2O6 — CID 162173427

IUPACethyl (3S)-2,2-difluoro-3-hydroxy-3-[(2S,4S)-2-methoxy-2-methyl-1,3-dioxolan-4-yl]propanoate
SMILESCCOC(=O)C(F)(F)[C@@H](O)[C@@H]1CO[C@](C)(OC)O1
InChIInChI=1S/C10H16F2O6/c1-4-16-8(14)10(11,12)7(13)6-5-17-9(2,15-3)18-6/h6-7,13H,4-5H2,1-3H3/t6-,7-,9-/m0/s1
InChIKeyZOBWHYDWXAUXLA-ZKWXMUAHSA-N
MW270.23 g/mol
LogP0.28
Rot. Bonds5

About ethyl (3S)-2,2-difluoro-3-hydroxy-3-[(2S,4S)-2-methoxy-2-methyl-1,3-dioxolan-4-yl]propanoate

ethyl (3S)-2,2-difluoro-3-hydroxy-3-[(2S,4S)-2-methoxy-2-methyl-1,3-dioxolan-4-yl]propanoate (PubChem CID 162173427) has the molecular formula C10H16F2O6 and a molecular weight of 270.23 g/mol. Its IUPAC name is ethyl (3S)-2,2-difluoro-3-hydroxy-3-[(2S,4S)-2-methoxy-2-methyl-1,3-dioxolan-4-yl]propanoate.

Molecular Properties

Compound Nameethyl (3S)-2,2-difluoro-3-hydroxy-3-[(2S,4S)-2-methoxy-2-methyl-1,3-dioxolan-4-yl]propanoate
PubChem CID162173427
Molecular FormulaC10H16F2O6
Molecular Weight270.23 g/mol
Exact Mass270.09
IUPAC Nameethyl (3S)-2,2-difluoro-3-hydroxy-3-[(2S,4S)-2-methoxy-2-methyl-1,3-dioxolan-4-yl]propanoate
SMILESCCOC(=O)C(F)(F)[C@@H](O)[C@@H]1CO[C@](C)(OC)O1
InChIInChI=1S/C10H16F2O6/c1-4-16-8(14)10(11,12)7(13)6-5-17-9(2,15-3)18-6/h6-7,13H,4-5H2,1-3H3/t6-,7-,9-/m0/s1
InChIKeyZOBWHYDWXAUXLA-ZKWXMUAHSA-N
XLogP0.28
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.23
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (3S)-2,2-difluoro-3-hydroxy-3-[(2S,4S)-2-methoxy-2-methyl-1,3-dioxolan-4-yl]propanoate with MolForge

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Related Compounds

ethyl (3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypropanoate
CID 13477298
ethyl (2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-2-methylpropanoate
CID 162368058
ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-pentoxypropanoate
CID 69136594
sodium 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypropanoate
CID 142696883
ethyl 2,2-difluoro-3-hydroxy-3-(oxan-4-yl)propanoate
CID 62396778
ethyl 3-(4-tert-butylcyclohexyl)-2,2-difluoro-3-hydroxypropanoate
CID 104575915
ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-[(E)-3-phenylprop-2-enoyl]oxypropanoate
CID 24785392
triethyl 2-fluoroethane-1,1,1-tricarboxylate
CID 24796347
diethyl (4R,5R)-2-methoxy-2-methyl-1,3-dioxolane-4,5-dicarboxylate
CID 14972311
methyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyacetate
CID 4053441
ethyl 3-amino-3-cyclopropyl-2,2-difluoropropanoate;hydrochloride
CID 119032090
(R)-diethoxyphosphoryl-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]methanol
CID 102046630

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-2,2-difluoro-3-hydroxy-3-[(2S,4S)-2-methoxy-2-methyl-1,3-dioxolan-4-yl]propanoate?
The IUPAC name of ethyl (3S)-2,2-difluoro-3-hydroxy-3-[(2S,4S)-2-methoxy-2-methyl-1,3-dioxolan-4-yl]propanoate (CID 162173427) is ethyl (3S)-2,2-difluoro-3-hydroxy-3-[(2S,4S)-2-methoxy-2-methyl-1,3-dioxolan-4-yl]propanoate.
What is the SMILES notation for ethyl (3S)-2,2-difluoro-3-hydroxy-3-[(2S,4S)-2-methoxy-2-methyl-1,3-dioxolan-4-yl]propanoate?
The canonical SMILES for ethyl (3S)-2,2-difluoro-3-hydroxy-3-[(2S,4S)-2-methoxy-2-methyl-1,3-dioxolan-4-yl]propanoate is CCOC(=O)C(F)(F)[C@@H](O)[C@@H]1CO[C@](C)(OC)O1.
What is the InChIKey of ethyl (3S)-2,2-difluoro-3-hydroxy-3-[(2S,4S)-2-methoxy-2-methyl-1,3-dioxolan-4-yl]propanoate?
The InChIKey is ZOBWHYDWXAUXLA-ZKWXMUAHSA-N. The full InChI is InChI=1S/C10H16F2O6/c1-4-16-8(14)10(11,12)7(13)6-5-17-9(2,15-3)18-6/h6-7,13H,4-5H2,1-3H3/t6-,7-,9-/m0/s1.
What are the key properties of ethyl (3S)-2,2-difluoro-3-hydroxy-3-[(2S,4S)-2-methoxy-2-methyl-1,3-dioxolan-4-yl]propanoate?
ethyl (3S)-2,2-difluoro-3-hydroxy-3-[(2S,4S)-2-methoxy-2-methyl-1,3-dioxolan-4-yl]propanoate has a molecular weight of 270.23 g/mol, XLogP of 0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-2,2-difluoro-3-hydroxy-3-[(2S,4S)-2-methoxy-2-methyl-1,3-dioxolan-4-yl]propanoate is sourced from PubChem (CID 162173427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).