(2R,3S)-2-(2-fluorophenyl)-3-methyl-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid

C15H17FO4 — CID 90026251

IUPAC(2R,3S)-2-(2-fluorophenyl)-3-methyl-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid
SMILESC[C@]1(C(=O)O)OC2(CCCC2)O[C@@H]1c1ccccc1F
InChIInChI=1S/C15H17FO4/c1-14(13(17)18)12(10-6-2-3-7-11(10)16)19-15(20-14)8-4-5-9-15/h2-3,6-7,12H,4-5,8-9H2,1H3,(H,17,18)/t12-,14+/m1/s1
InChIKeyOSQZJJATISPQMD-OCCSQVGLSA-N
MW280.29 g/mol
LogP3.03
Rot. Bonds2

About (2R,3S)-2-(2-fluorophenyl)-3-methyl-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid

(2R,3S)-2-(2-fluorophenyl)-3-methyl-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid (PubChem CID 90026251) has the molecular formula C15H17FO4 and a molecular weight of 280.29 g/mol. Its IUPAC name is (2R,3S)-2-(2-fluorophenyl)-3-methyl-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-2-(2-fluorophenyl)-3-methyl-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid
PubChem CID90026251
Molecular FormulaC15H17FO4
Molecular Weight280.29 g/mol
Exact Mass280.11
IUPAC Name(2R,3S)-2-(2-fluorophenyl)-3-methyl-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid
SMILESC[C@]1(C(=O)O)OC2(CCCC2)O[C@@H]1c1ccccc1F
InChIInChI=1S/C15H17FO4/c1-14(13(17)18)12(10-6-2-3-7-11(10)16)19-15(20-14)8-4-5-9-15/h2-3,6-7,12H,4-5,8-9H2,1H3,(H,17,18)/t12-,14+/m1/s1
InChIKeyOSQZJJATISPQMD-OCCSQVGLSA-N
XLogP3.03
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(2-fluorophenyl)-3-methyl-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid?
The IUPAC name of (2R,3S)-2-(2-fluorophenyl)-3-methyl-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid (CID 90026251) is (2R,3S)-2-(2-fluorophenyl)-3-methyl-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid.
What is the SMILES notation for (2R,3S)-2-(2-fluorophenyl)-3-methyl-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid?
The canonical SMILES for (2R,3S)-2-(2-fluorophenyl)-3-methyl-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid is C[C@]1(C(=O)O)OC2(CCCC2)O[C@@H]1c1ccccc1F.
What is the InChIKey of (2R,3S)-2-(2-fluorophenyl)-3-methyl-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid?
The InChIKey is OSQZJJATISPQMD-OCCSQVGLSA-N. The full InChI is InChI=1S/C15H17FO4/c1-14(13(17)18)12(10-6-2-3-7-11(10)16)19-15(20-14)8-4-5-9-15/h2-3,6-7,12H,4-5,8-9H2,1H3,(H,17,18)/t12-,14+/m1/s1.
What are the key properties of (2R,3S)-2-(2-fluorophenyl)-3-methyl-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid?
(2R,3S)-2-(2-fluorophenyl)-3-methyl-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid has a molecular weight of 280.29 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(2-fluorophenyl)-3-methyl-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid is sourced from PubChem (CID 90026251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).