(3-fluorocyclohexyl)methyl (1R,2R,5S)-8-oxabicyclo[3.2.1]octane-2-carboxylate

C15H23FO3 — CID 166279881

IUPAC(3-fluorocyclohexyl)methyl (1R,2R,5S)-8-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESO=C(OCC1CCCC(F)C1)[C@@H]1CC[C@H]2CC[C@H]1O2
InChIInChI=1S/C15H23FO3/c16-11-3-1-2-10(8-11)9-18-15(17)13-6-4-12-5-7-14(13)19-12/h10-14H,1-9H2/t10?,11?,12-,13+,14+/m0/s1
InChIKeyXKWGVCGJMKLZPZ-PNKMZZHYSA-N
MW270.34 g/mol
LogP3.02
Rot. Bonds3

About (3-fluorocyclohexyl)methyl (1R,2R,5S)-8-oxabicyclo[3.2.1]octane-2-carboxylate

(3-fluorocyclohexyl)methyl (1R,2R,5S)-8-oxabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 166279881) has the molecular formula C15H23FO3 and a molecular weight of 270.34 g/mol. Its IUPAC name is (3-fluorocyclohexyl)methyl (1R,2R,5S)-8-oxabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Name(3-fluorocyclohexyl)methyl (1R,2R,5S)-8-oxabicyclo[3.2.1]octane-2-carboxylate
PubChem CID166279881
Molecular FormulaC15H23FO3
Molecular Weight270.34 g/mol
Exact Mass270.16
IUPAC Name(3-fluorocyclohexyl)methyl (1R,2R,5S)-8-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESO=C(OCC1CCCC(F)C1)[C@@H]1CC[C@H]2CC[C@H]1O2
InChIInChI=1S/C15H23FO3/c16-11-3-1-2-10(8-11)9-18-15(17)13-6-4-12-5-7-14(13)19-12/h10-14H,1-9H2/t10?,11?,12-,13+,14+/m0/s1
InChIKeyXKWGVCGJMKLZPZ-PNKMZZHYSA-N
XLogP3.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-fluorocyclohexyl)methyl (1R,2R,5S)-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of (3-fluorocyclohexyl)methyl (1R,2R,5S)-8-oxabicyclo[3.2.1]octane-2-carboxylate (CID 166279881) is (3-fluorocyclohexyl)methyl (1R,2R,5S)-8-oxabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for (3-fluorocyclohexyl)methyl (1R,2R,5S)-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for (3-fluorocyclohexyl)methyl (1R,2R,5S)-8-oxabicyclo[3.2.1]octane-2-carboxylate is O=C(OCC1CCCC(F)C1)[C@@H]1CC[C@H]2CC[C@H]1O2.
What is the InChIKey of (3-fluorocyclohexyl)methyl (1R,2R,5S)-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is XKWGVCGJMKLZPZ-PNKMZZHYSA-N. The full InChI is InChI=1S/C15H23FO3/c16-11-3-1-2-10(8-11)9-18-15(17)13-6-4-12-5-7-14(13)19-12/h10-14H,1-9H2/t10?,11?,12-,13+,14+/m0/s1.
What are the key properties of (3-fluorocyclohexyl)methyl (1R,2R,5S)-8-oxabicyclo[3.2.1]octane-2-carboxylate?
(3-fluorocyclohexyl)methyl (1R,2R,5S)-8-oxabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 270.34 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorocyclohexyl)methyl (1R,2R,5S)-8-oxabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 166279881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).