ethyl (1R,4R,5S)-5-[(4-fluorophenyl)methoxy]-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate

C18H23FO4 — CID 70441637

IUPACethyl (1R,4R,5S)-5-[(4-fluorophenyl)methoxy]-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)C1C[C@@]2(C)O[C@]1(C)C[C@@H]2OCc1ccc(F)cc1
InChIInChI=1S/C18H23FO4/c1-4-21-16(20)14-9-18(3)15(10-17(14,2)23-18)22-11-12-5-7-13(19)8-6-12/h5-8,14-15H,4,9-11H2,1-3H3/t14?,15-,17+,18+/m0/s1
InChIKeyNGNNOTINFABKIN-PFRGUAEBSA-N
MW322.38 g/mol
LogP3.23
Rot. Bonds5

About ethyl (1R,4R,5S)-5-[(4-fluorophenyl)methoxy]-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate

ethyl (1R,4R,5S)-5-[(4-fluorophenyl)methoxy]-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 70441637) has the molecular formula C18H23FO4 and a molecular weight of 322.38 g/mol. Its IUPAC name is ethyl (1R,4R,5S)-5-[(4-fluorophenyl)methoxy]-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,4R,5S)-5-[(4-fluorophenyl)methoxy]-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID70441637
Molecular FormulaC18H23FO4
Molecular Weight322.38 g/mol
Exact Mass322.16
IUPAC Nameethyl (1R,4R,5S)-5-[(4-fluorophenyl)methoxy]-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)C1C[C@@]2(C)O[C@]1(C)C[C@@H]2OCc1ccc(F)cc1
InChIInChI=1S/C18H23FO4/c1-4-21-16(20)14-9-18(3)15(10-17(14,2)23-18)22-11-12-5-7-13(19)8-6-12/h5-8,14-15H,4,9-11H2,1-3H3/t14?,15-,17+,18+/m0/s1
InChIKeyNGNNOTINFABKIN-PFRGUAEBSA-N
XLogP3.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,4R,5S)-5-[(4-fluorophenyl)methoxy]-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl (1R,4R,5S)-5-[(4-fluorophenyl)methoxy]-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate (CID 70441637) is ethyl (1R,4R,5S)-5-[(4-fluorophenyl)methoxy]-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl (1R,4R,5S)-5-[(4-fluorophenyl)methoxy]-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl (1R,4R,5S)-5-[(4-fluorophenyl)methoxy]-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)C1C[C@@]2(C)O[C@]1(C)C[C@@H]2OCc1ccc(F)cc1.
What is the InChIKey of ethyl (1R,4R,5S)-5-[(4-fluorophenyl)methoxy]-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is NGNNOTINFABKIN-PFRGUAEBSA-N. The full InChI is InChI=1S/C18H23FO4/c1-4-21-16(20)14-9-18(3)15(10-17(14,2)23-18)22-11-12-5-7-13(19)8-6-12/h5-8,14-15H,4,9-11H2,1-3H3/t14?,15-,17+,18+/m0/s1.
What are the key properties of ethyl (1R,4R,5S)-5-[(4-fluorophenyl)methoxy]-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
ethyl (1R,4R,5S)-5-[(4-fluorophenyl)methoxy]-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 322.38 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,4R,5S)-5-[(4-fluorophenyl)methoxy]-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 70441637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).