ethyl 2-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]oxy]benzoate

C17H22O3 — CID 70660889

IUPACethyl 2-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]oxy]benzoate
SMILESCCOC(=O)c1ccccc1OC1C[C@H]2CC[C@@H](C1)C2
InChIInChI=1S/C17H22O3/c1-2-19-17(18)15-5-3-4-6-16(15)20-14-10-12-7-8-13(9-12)11-14/h3-6,12-14H,2,7-11H2,1H3/t12-,13+,14?
InChIKeyFDDMIXWRBXYKDY-PBWFPOADSA-N
MW274.36 g/mol
LogP3.82
Rot. Bonds4

About ethyl 2-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]oxy]benzoate

ethyl 2-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]oxy]benzoate (PubChem CID 70660889) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is ethyl 2-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]oxy]benzoate.

Molecular Properties

Compound Nameethyl 2-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]oxy]benzoate
PubChem CID70660889
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Nameethyl 2-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]oxy]benzoate
SMILESCCOC(=O)c1ccccc1OC1C[C@H]2CC[C@@H](C1)C2
InChIInChI=1S/C17H22O3/c1-2-19-17(18)15-5-3-4-6-16(15)20-14-10-12-7-8-13(9-12)11-14/h3-6,12-14H,2,7-11H2,1H3/t12-,13+,14?
InChIKeyFDDMIXWRBXYKDY-PBWFPOADSA-N
XLogP3.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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ethyl 2-cyclopropylbenzoate
CID 118105330
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methyl 2-(4-hydroxycyclohexyl)oxybenzoate
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ethyl 2-(piperidin-3-ylmethoxy)benzoate;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]oxy]benzoate?
The IUPAC name of ethyl 2-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]oxy]benzoate (CID 70660889) is ethyl 2-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]oxy]benzoate.
What is the SMILES notation for ethyl 2-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]oxy]benzoate?
The canonical SMILES for ethyl 2-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]oxy]benzoate is CCOC(=O)c1ccccc1OC1C[C@H]2CC[C@@H](C1)C2.
What is the InChIKey of ethyl 2-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]oxy]benzoate?
The InChIKey is FDDMIXWRBXYKDY-PBWFPOADSA-N. The full InChI is InChI=1S/C17H22O3/c1-2-19-17(18)15-5-3-4-6-16(15)20-14-10-12-7-8-13(9-12)11-14/h3-6,12-14H,2,7-11H2,1H3/t12-,13+,14?.
What are the key properties of ethyl 2-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]oxy]benzoate?
ethyl 2-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]oxy]benzoate has a molecular weight of 274.36 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]oxy]benzoate is sourced from PubChem (CID 70660889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).