ethyl (2R,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-3-hydroxy-2-methylpropanoate

C11H19FO5 — CID 42625044

IUPACethyl (2R,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-3-hydroxy-2-methylpropanoate
SMILESCCOC(=O)[C@](C)(F)[C@H](O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C11H19FO5/c1-5-15-9(14)11(4,12)8(13)7-6-16-10(2,3)17-7/h7-8,13H,5-6H2,1-4H3/t7-,8-,11-/m1/s1
InChIKeyBNQCBWJKDHRWAG-SOCHQFKDSA-N
MW250.27 g/mol
LogP0.79
Rot. Bonds4

About ethyl (2R,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-3-hydroxy-2-methylpropanoate

ethyl (2R,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-3-hydroxy-2-methylpropanoate (PubChem CID 42625044) has the molecular formula C11H19FO5 and a molecular weight of 250.27 g/mol. Its IUPAC name is ethyl (2R,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-3-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-3-hydroxy-2-methylpropanoate
PubChem CID42625044
Molecular FormulaC11H19FO5
Molecular Weight250.27 g/mol
Exact Mass250.12
IUPAC Nameethyl (2R,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-3-hydroxy-2-methylpropanoate
SMILESCCOC(=O)[C@](C)(F)[C@H](O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C11H19FO5/c1-5-15-9(14)11(4,12)8(13)7-6-16-10(2,3)17-7/h7-8,13H,5-6H2,1-4H3/t7-,8-,11-/m1/s1
InChIKeyBNQCBWJKDHRWAG-SOCHQFKDSA-N
XLogP0.79
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (2R,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-3-hydroxy-2-methylpropanoate with MolForge

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Related Compounds

Ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypropanoate
CID 13477297
2-(Hydroxymethyl)-8,8-dimethyl-3,7,9-trioxaspiro[4.4]nonan-4-one
CID 504287
(R)-Ethyl 3-((R)-2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypropanoate
CID 11658900
Ethyl 3-((R)-2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypropanoate
CID 13477300
(3R,4R,5R)-3-Fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyldihydrofuran-2(3H)-one
CID 56605413
(2R,3R)-ethyl 3-((R)-2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methyl-3-(sulfooxy)propanoate
CID 59227130
(2S,3R)-Ethyl 3-((R)-2,2-dimethyl-1,3-dioxolan-4-yl)-2,3-dihydroxy-2-methylpropanoate
CID 52987879
ethyl (3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethylpropanoate
CID 101582412
ethyl (2R,3R)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-3-hydroxypropanoate
CID 10778831
methyl (2S)-2-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 11266200
methyl (2R)-2-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 11335210
ethyl (2S,3R)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-3-hydroxypropanoate
CID 15449535

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-3-hydroxy-2-methylpropanoate?
The IUPAC name of ethyl (2R,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-3-hydroxy-2-methylpropanoate (CID 42625044) is ethyl (2R,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-3-hydroxy-2-methylpropanoate.
What is the SMILES notation for ethyl (2R,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-3-hydroxy-2-methylpropanoate?
The canonical SMILES for ethyl (2R,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-3-hydroxy-2-methylpropanoate is CCOC(=O)[C@](C)(F)[C@H](O)[C@H]1COC(C)(C)O1.
What is the InChIKey of ethyl (2R,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-3-hydroxy-2-methylpropanoate?
The InChIKey is BNQCBWJKDHRWAG-SOCHQFKDSA-N. The full InChI is InChI=1S/C11H19FO5/c1-5-15-9(14)11(4,12)8(13)7-6-16-10(2,3)17-7/h7-8,13H,5-6H2,1-4H3/t7-,8-,11-/m1/s1.
What are the key properties of ethyl (2R,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-3-hydroxy-2-methylpropanoate?
ethyl (2R,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-3-hydroxy-2-methylpropanoate has a molecular weight of 250.27 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-3-hydroxy-2-methylpropanoate is sourced from PubChem (CID 42625044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).