ethyl (2S,3R)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-3-hydroxypropanoate

C13H21FO5 — CID 15449535

IUPACethyl (2S,3R)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-3-hydroxypropanoate
SMILESCCOC(=O)[C@@H](F)[C@H](O)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C13H21FO5/c1-2-17-12(16)10(14)11(15)9-8-18-13(19-9)6-4-3-5-7-13/h9-11,15H,2-8H2,1H3/t9-,10+,11-/m1/s1
InChIKeyNRILXUYRUFXEQH-OUAUKWLOSA-N
MW276.30 g/mol
LogP1.32
Rot. Bonds4

About ethyl (2S,3R)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-3-hydroxypropanoate

ethyl (2S,3R)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-3-hydroxypropanoate (PubChem CID 15449535) has the molecular formula C13H21FO5 and a molecular weight of 276.30 g/mol. Its IUPAC name is ethyl (2S,3R)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-3-hydroxypropanoate
PubChem CID15449535
Molecular FormulaC13H21FO5
Molecular Weight276.30 g/mol
Exact Mass276.14
IUPAC Nameethyl (2S,3R)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-3-hydroxypropanoate
SMILESCCOC(=O)[C@@H](F)[C@H](O)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C13H21FO5/c1-2-17-12(16)10(14)11(15)9-8-18-13(19-9)6-4-3-5-7-13/h9-11,15H,2-8H2,1H3/t9-,10+,11-/m1/s1
InChIKeyNRILXUYRUFXEQH-OUAUKWLOSA-N
XLogP1.32
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-3-hydroxypropanoate?
The IUPAC name of ethyl (2S,3R)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-3-hydroxypropanoate (CID 15449535) is ethyl (2S,3R)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-3-hydroxypropanoate.
What is the SMILES notation for ethyl (2S,3R)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-3-hydroxypropanoate?
The canonical SMILES for ethyl (2S,3R)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-3-hydroxypropanoate is CCOC(=O)[C@@H](F)[C@H](O)[C@H]1COC2(CCCCC2)O1.
What is the InChIKey of ethyl (2S,3R)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-3-hydroxypropanoate?
The InChIKey is NRILXUYRUFXEQH-OUAUKWLOSA-N. The full InChI is InChI=1S/C13H21FO5/c1-2-17-12(16)10(14)11(15)9-8-18-13(19-9)6-4-3-5-7-13/h9-11,15H,2-8H2,1H3/t9-,10+,11-/m1/s1.
What are the key properties of ethyl (2S,3R)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-3-hydroxypropanoate?
ethyl (2S,3R)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-3-hydroxypropanoate has a molecular weight of 276.30 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-3-hydroxypropanoate is sourced from PubChem (CID 15449535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).