methyl (2S,3R)-2-(2-fluorophenyl)-1,4-dioxaspiro[4.4]non-7-ene-3-carboxylate

C15H15FO4 — CID 149077637

IUPACmethyl (2S,3R)-2-(2-fluorophenyl)-1,4-dioxaspiro[4.4]non-7-ene-3-carboxylate
SMILESCOC(=O)[C@@H]1OC2(CC=CC2)O[C@H]1c1ccccc1F
InChIInChI=1S/C15H15FO4/c1-18-14(17)13-12(10-6-2-3-7-11(10)16)19-15(20-13)8-4-5-9-15/h2-7,12-13H,8-9H2,1H3/t12-,13+/m0/s1
InChIKeyQPKJEFXECFVLKP-QWHCGFSZSA-N
MW278.28 g/mol
LogP2.50
Rot. Bonds2

About methyl (2S,3R)-2-(2-fluorophenyl)-1,4-dioxaspiro[4.4]non-7-ene-3-carboxylate

methyl (2S,3R)-2-(2-fluorophenyl)-1,4-dioxaspiro[4.4]non-7-ene-3-carboxylate (PubChem CID 149077637) has the molecular formula C15H15FO4 and a molecular weight of 278.28 g/mol. Its IUPAC name is methyl (2S,3R)-2-(2-fluorophenyl)-1,4-dioxaspiro[4.4]non-7-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-(2-fluorophenyl)-1,4-dioxaspiro[4.4]non-7-ene-3-carboxylate
PubChem CID149077637
Molecular FormulaC15H15FO4
Molecular Weight278.28 g/mol
Exact Mass278.10
IUPAC Namemethyl (2S,3R)-2-(2-fluorophenyl)-1,4-dioxaspiro[4.4]non-7-ene-3-carboxylate
SMILESCOC(=O)[C@@H]1OC2(CC=CC2)O[C@H]1c1ccccc1F
InChIInChI=1S/C15H15FO4/c1-18-14(17)13-12(10-6-2-3-7-11(10)16)19-15(20-13)8-4-5-9-15/h2-7,12-13H,8-9H2,1H3/t12-,13+/m0/s1
InChIKeyQPKJEFXECFVLKP-QWHCGFSZSA-N
XLogP2.50
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-fluorophenyl)-1,4-dioxaspiro[4.5]decane-3-carboxylate
CID 123610795
methyl (2R,3S)-2-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decane-3-carboxylate
CID 118151803
methyl (2S,3R)-2-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decane-3-carboxylate
CID 118151823
methyl 2-(2-fluorophenyl)-1-oxaspiro[5.5]undecane-3-carboxylate
CID 123806945
dimethyl (2R,3R)-1,4-dioxaspiro[4.5]dec-7-ene-2,3-dicarboxylate
CID 11988481
methyl (4R)-5-(2-chlorophenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 175424082
methyl 2-(2-fluorophenyl)cyclohexane-1-carboxylate
CID 82243393
2-(2-fluorophenyl)-1-methylcyclopropane-1-carboxylic acid
CID 82112065
methyl (4R,5S)-2,2-diethyl-5-(2-iodophenyl)-1,3-dioxolane-4-carboxylate
CID 118151787
methyl (4S,5R)-2,2-diethyl-5-(2-iodophenyl)-1,3-dioxolane-4-carboxylate
CID 90019177
methyl (2S,3R)-3-(2-fluorophenyl)pyrrolidine-2-carboxylate
CID 7200386
methyl (3R,5R)-5-(2-fluorophenyl)piperidine-3-carboxylate
CID 96581577

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-(2-fluorophenyl)-1,4-dioxaspiro[4.4]non-7-ene-3-carboxylate?
The IUPAC name of methyl (2S,3R)-2-(2-fluorophenyl)-1,4-dioxaspiro[4.4]non-7-ene-3-carboxylate (CID 149077637) is methyl (2S,3R)-2-(2-fluorophenyl)-1,4-dioxaspiro[4.4]non-7-ene-3-carboxylate.
What is the SMILES notation for methyl (2S,3R)-2-(2-fluorophenyl)-1,4-dioxaspiro[4.4]non-7-ene-3-carboxylate?
The canonical SMILES for methyl (2S,3R)-2-(2-fluorophenyl)-1,4-dioxaspiro[4.4]non-7-ene-3-carboxylate is COC(=O)[C@@H]1OC2(CC=CC2)O[C@H]1c1ccccc1F.
What is the InChIKey of methyl (2S,3R)-2-(2-fluorophenyl)-1,4-dioxaspiro[4.4]non-7-ene-3-carboxylate?
The InChIKey is QPKJEFXECFVLKP-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H15FO4/c1-18-14(17)13-12(10-6-2-3-7-11(10)16)19-15(20-13)8-4-5-9-15/h2-7,12-13H,8-9H2,1H3/t12-,13+/m0/s1.
What are the key properties of methyl (2S,3R)-2-(2-fluorophenyl)-1,4-dioxaspiro[4.4]non-7-ene-3-carboxylate?
methyl (2S,3R)-2-(2-fluorophenyl)-1,4-dioxaspiro[4.4]non-7-ene-3-carboxylate has a molecular weight of 278.28 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-(2-fluorophenyl)-1,4-dioxaspiro[4.4]non-7-ene-3-carboxylate is sourced from PubChem (CID 149077637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).