(5R)-5-ethoxy-6a-(2-fluorophenyl)-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole

C14H18FNO2 — CID 70260121

IUPAC(5R)-5-ethoxy-6a-(2-fluorophenyl)-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole
SMILESCCO[C@@H]1CC2CONC2(c2ccccc2F)C1
InChIInChI=1S/C14H18FNO2/c1-2-17-11-7-10-9-18-16-14(10,8-11)12-5-3-4-6-13(12)15/h3-6,10-11,16H,2,7-9H2,1H3/t10?,11-,14?/m1/s1
InChIKeyAYTMCLAHXMJGSN-IQLKVPPVSA-N
MW251.30 g/mol
LogP2.37
Rot. Bonds3

About (5R)-5-ethoxy-6a-(2-fluorophenyl)-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole

(5R)-5-ethoxy-6a-(2-fluorophenyl)-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole (PubChem CID 70260121) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is (5R)-5-ethoxy-6a-(2-fluorophenyl)-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole.

Molecular Properties

Compound Name(5R)-5-ethoxy-6a-(2-fluorophenyl)-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole
PubChem CID70260121
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name(5R)-5-ethoxy-6a-(2-fluorophenyl)-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole
SMILESCCO[C@@H]1CC2CONC2(c2ccccc2F)C1
InChIInChI=1S/C14H18FNO2/c1-2-17-11-7-10-9-18-16-14(10,8-11)12-5-3-4-6-13(12)15/h3-6,10-11,16H,2,7-9H2,1H3/t10?,11-,14?/m1/s1
InChIKeyAYTMCLAHXMJGSN-IQLKVPPVSA-N
XLogP2.37
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-ethoxy-6a-(2-fluorophenyl)-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole?
The IUPAC name of (5R)-5-ethoxy-6a-(2-fluorophenyl)-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole (CID 70260121) is (5R)-5-ethoxy-6a-(2-fluorophenyl)-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole.
What is the SMILES notation for (5R)-5-ethoxy-6a-(2-fluorophenyl)-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole?
The canonical SMILES for (5R)-5-ethoxy-6a-(2-fluorophenyl)-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole is CCO[C@@H]1CC2CONC2(c2ccccc2F)C1.
What is the InChIKey of (5R)-5-ethoxy-6a-(2-fluorophenyl)-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole?
The InChIKey is AYTMCLAHXMJGSN-IQLKVPPVSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-2-17-11-7-10-9-18-16-14(10,8-11)12-5-3-4-6-13(12)15/h3-6,10-11,16H,2,7-9H2,1H3/t10?,11-,14?/m1/s1.
What are the key properties of (5R)-5-ethoxy-6a-(2-fluorophenyl)-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole?
(5R)-5-ethoxy-6a-(2-fluorophenyl)-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole has a molecular weight of 251.30 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-ethoxy-6a-(2-fluorophenyl)-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole is sourced from PubChem (CID 70260121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).