methyl 2-(2-fluorophenyl)-1-oxaspiro[5.5]undecane-3-carboxylate

C18H23FO3 — CID 123806945

IUPACmethyl 2-(2-fluorophenyl)-1-oxaspiro[5.5]undecane-3-carboxylate
SMILESCOC(=O)C1CCC2(CCCCC2)OC1c1ccccc1F
InChIInChI=1S/C18H23FO3/c1-21-17(20)14-9-12-18(10-5-2-6-11-18)22-16(14)13-7-3-4-8-15(13)19/h3-4,7-8,14,16H,2,5-6,9-12H2,1H3
InChIKeyCBDIBSLXPWUHAB-UHFFFAOYSA-N
MW306.38 g/mol
LogP4.17
Rot. Bonds2

About methyl 2-(2-fluorophenyl)-1-oxaspiro[5.5]undecane-3-carboxylate

methyl 2-(2-fluorophenyl)-1-oxaspiro[5.5]undecane-3-carboxylate (PubChem CID 123806945) has the molecular formula C18H23FO3 and a molecular weight of 306.38 g/mol. Its IUPAC name is methyl 2-(2-fluorophenyl)-1-oxaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-fluorophenyl)-1-oxaspiro[5.5]undecane-3-carboxylate
PubChem CID123806945
Molecular FormulaC18H23FO3
Molecular Weight306.38 g/mol
Exact Mass306.16
IUPAC Namemethyl 2-(2-fluorophenyl)-1-oxaspiro[5.5]undecane-3-carboxylate
SMILESCOC(=O)C1CCC2(CCCCC2)OC1c1ccccc1F
InChIInChI=1S/C18H23FO3/c1-21-17(20)14-9-12-18(10-5-2-6-11-18)22-16(14)13-7-3-4-8-15(13)19/h3-4,7-8,14,16H,2,5-6,9-12H2,1H3
InChIKeyCBDIBSLXPWUHAB-UHFFFAOYSA-N
XLogP4.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(2-fluorophenyl)-1,4-dioxaspiro[4.5]decane-3-carboxylate
CID 123610795
methyl 2-(2-fluorophenyl)cyclohexane-1-carboxylate
CID 82243393
methyl (2S,3R)-2-(2-fluorophenyl)-1,4-dioxaspiro[4.4]non-7-ene-3-carboxylate
CID 149077637
2-(2-fluorophenyl)-3-methyl-1-oxa-4-azaspiro[5.6]dodecane
CID 115996216
(2R,3S)-3-(2-fluorophenyl)-2-methyl-1,4-dioxaspiro[4.5]decane
CID 150430231
methyl 1-[2-(2-fluorophenyl)cyclopropanecarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 56807396
8-O-benzyl 7-O-methyl 1-oxaspiro[4.4]nonane-7,8-dicarboxylate
CID 21307041
cis-methyl (1R,2S)-2-[[2-(2-fluorophenyl)acetyl]amino]cyclohexane-1-carboxylate
CID 97028755
methyl (2S,3R)-3-(2-fluorophenyl)pyrrolidine-2-carboxylate
CID 7200386
methyl (3S)-spiro[3H-1-benzofuran-2,1'-cyclohexane]-3-carboxylate
CID 135058831
methyl (2R,3S)-2-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decane-3-carboxylate
CID 118151803
2-(2-fluorophenyl)-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylacetamide
CID 133166982

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-fluorophenyl)-1-oxaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of methyl 2-(2-fluorophenyl)-1-oxaspiro[5.5]undecane-3-carboxylate (CID 123806945) is methyl 2-(2-fluorophenyl)-1-oxaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for methyl 2-(2-fluorophenyl)-1-oxaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for methyl 2-(2-fluorophenyl)-1-oxaspiro[5.5]undecane-3-carboxylate is COC(=O)C1CCC2(CCCCC2)OC1c1ccccc1F.
What is the InChIKey of methyl 2-(2-fluorophenyl)-1-oxaspiro[5.5]undecane-3-carboxylate?
The InChIKey is CBDIBSLXPWUHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FO3/c1-21-17(20)14-9-12-18(10-5-2-6-11-18)22-16(14)13-7-3-4-8-15(13)19/h3-4,7-8,14,16H,2,5-6,9-12H2,1H3.
What are the key properties of methyl 2-(2-fluorophenyl)-1-oxaspiro[5.5]undecane-3-carboxylate?
methyl 2-(2-fluorophenyl)-1-oxaspiro[5.5]undecane-3-carboxylate has a molecular weight of 306.38 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-fluorophenyl)-1-oxaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 123806945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).