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

C13H20BrFO5 — CID 146161853

IUPACethyl (2S,3R)-2-bromo-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-3-hydroxypropanoate
SMILESCCOC(=O)[C@@](F)(Br)[C@H](O)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C13H20BrFO5/c1-2-18-11(17)13(14,15)10(16)9-8-19-12(20-9)6-4-3-5-7-12/h9-10,16H,2-8H2,1H3/t9-,10-,13-/m1/s1
InChIKeyHVUWSNQRTMSTNY-GIPNMCIBSA-N
MW355.20 g/mol
LogP2.05
Rot. Bonds4

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

ethyl (2S,3R)-2-bromo-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-3-hydroxypropanoate (PubChem CID 146161853) has the molecular formula C13H20BrFO5 and a molecular weight of 355.20 g/mol. Its IUPAC name is ethyl (2S,3R)-2-bromo-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-2-bromo-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-3-hydroxypropanoate
PubChem CID146161853
Molecular FormulaC13H20BrFO5
Molecular Weight355.20 g/mol
Exact Mass354.05
IUPAC Nameethyl (2S,3R)-2-bromo-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-3-hydroxypropanoate
SMILESCCOC(=O)[C@@](F)(Br)[C@H](O)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C13H20BrFO5/c1-2-18-11(17)13(14,15)10(16)9-8-19-12(20-9)6-4-3-5-7-12/h9-10,16H,2-8H2,1H3/t9-,10-,13-/m1/s1
InChIKeyHVUWSNQRTMSTNY-GIPNMCIBSA-N
XLogP2.05
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.20
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-2-bromo-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-3-hydroxypropanoate?
The IUPAC name of ethyl (2S,3R)-2-bromo-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-3-hydroxypropanoate (CID 146161853) is ethyl (2S,3R)-2-bromo-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-3-hydroxypropanoate.
What is the SMILES notation for ethyl (2S,3R)-2-bromo-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-3-hydroxypropanoate?
The canonical SMILES for ethyl (2S,3R)-2-bromo-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-3-hydroxypropanoate is CCOC(=O)[C@@](F)(Br)[C@H](O)[C@H]1COC2(CCCCC2)O1.
What is the InChIKey of ethyl (2S,3R)-2-bromo-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-3-hydroxypropanoate?
The InChIKey is HVUWSNQRTMSTNY-GIPNMCIBSA-N. The full InChI is InChI=1S/C13H20BrFO5/c1-2-18-11(17)13(14,15)10(16)9-8-19-12(20-9)6-4-3-5-7-12/h9-10,16H,2-8H2,1H3/t9-,10-,13-/m1/s1.
What are the key properties of ethyl (2S,3R)-2-bromo-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-3-hydroxypropanoate?
ethyl (2S,3R)-2-bromo-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-3-hydroxypropanoate has a molecular weight of 355.20 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-2-bromo-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-3-hydroxypropanoate is sourced from PubChem (CID 146161853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).