2-[6-(4-fluorophenyl)-2-oxatricyclo[3.3.1.13,7]decan-6-yl]acetic acid

C17H19FO3 — CID 57399704

IUPAC2-[6-(4-fluorophenyl)-2-oxatricyclo[3.3.1.13,7]decan-6-yl]acetic acid
SMILESO=C(O)CC1(c2ccc(F)cc2)C2CC3CC1CC(C2)O3
InChIInChI=1S/C17H19FO3/c18-13-3-1-10(2-4-13)17(9-16(19)20)11-5-14-7-12(17)8-15(6-11)21-14/h1-4,11-12,14-15H,5-9H2,(H,19,20)
InChIKeyNTEKYAWXKWOOGA-UHFFFAOYSA-N
MW290.33 g/mol
LogP3.13
Rot. Bonds3

About 2-[6-(4-fluorophenyl)-2-oxatricyclo[3.3.1.13,7]decan-6-yl]acetic acid

2-[6-(4-fluorophenyl)-2-oxatricyclo[3.3.1.13,7]decan-6-yl]acetic acid (PubChem CID 57399704) has the molecular formula C17H19FO3 and a molecular weight of 290.33 g/mol. Its IUPAC name is 2-[6-(4-fluorophenyl)-2-oxatricyclo[3.3.1.13,7]decan-6-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(4-fluorophenyl)-2-oxatricyclo[3.3.1.13,7]decan-6-yl]acetic acid
PubChem CID57399704
Molecular FormulaC17H19FO3
Molecular Weight290.33 g/mol
Exact Mass290.13
IUPAC Name2-[6-(4-fluorophenyl)-2-oxatricyclo[3.3.1.13,7]decan-6-yl]acetic acid
SMILESO=C(O)CC1(c2ccc(F)cc2)C2CC3CC1CC(C2)O3
InChIInChI=1S/C17H19FO3/c18-13-3-1-10(2-4-13)17(9-16(19)20)11-5-14-7-12(17)8-15(6-11)21-14/h1-4,11-12,14-15H,5-9H2,(H,19,20)
InChIKeyNTEKYAWXKWOOGA-UHFFFAOYSA-N
XLogP3.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-fluorophenyl)-2-oxatricyclo[3.3.1.13,7]decan-6-yl]acetic acid?
The IUPAC name of 2-[6-(4-fluorophenyl)-2-oxatricyclo[3.3.1.13,7]decan-6-yl]acetic acid (CID 57399704) is 2-[6-(4-fluorophenyl)-2-oxatricyclo[3.3.1.13,7]decan-6-yl]acetic acid.
What is the SMILES notation for 2-[6-(4-fluorophenyl)-2-oxatricyclo[3.3.1.13,7]decan-6-yl]acetic acid?
The canonical SMILES for 2-[6-(4-fluorophenyl)-2-oxatricyclo[3.3.1.13,7]decan-6-yl]acetic acid is O=C(O)CC1(c2ccc(F)cc2)C2CC3CC1CC(C2)O3.
What is the InChIKey of 2-[6-(4-fluorophenyl)-2-oxatricyclo[3.3.1.13,7]decan-6-yl]acetic acid?
The InChIKey is NTEKYAWXKWOOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FO3/c18-13-3-1-10(2-4-13)17(9-16(19)20)11-5-14-7-12(17)8-15(6-11)21-14/h1-4,11-12,14-15H,5-9H2,(H,19,20).
What are the key properties of 2-[6-(4-fluorophenyl)-2-oxatricyclo[3.3.1.13,7]decan-6-yl]acetic acid?
2-[6-(4-fluorophenyl)-2-oxatricyclo[3.3.1.13,7]decan-6-yl]acetic acid has a molecular weight of 290.33 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-fluorophenyl)-2-oxatricyclo[3.3.1.13,7]decan-6-yl]acetic acid is sourced from PubChem (CID 57399704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).