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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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).