(5S,6aS)-6a-(2-fluoro-5-methylphenyl)-5-methoxy-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole

C14H18FNO2 — CID 70256502

IUPAC(5S,6aS)-6a-(2-fluoro-5-methylphenyl)-5-methoxy-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole
SMILESCO[C@H]1CC2CON[C@@]2(c2cc(C)ccc2F)C1
InChIInChI=1S/C14H18FNO2/c1-9-3-4-13(15)12(5-9)14-7-11(17-2)6-10(14)8-18-16-14/h3-5,10-11,16H,6-8H2,1-2H3/t10?,11-,14-/m0/s1
InChIKeyHIUMHBOCCXGPOR-UCOFZHQHSA-N
MW251.30 g/mol
LogP2.29
Rot. Bonds2

About (5S,6aS)-6a-(2-fluoro-5-methylphenyl)-5-methoxy-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole

(5S,6aS)-6a-(2-fluoro-5-methylphenyl)-5-methoxy-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole (PubChem CID 70256502) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is (5S,6aS)-6a-(2-fluoro-5-methylphenyl)-5-methoxy-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole.

Molecular Properties

Compound Name(5S,6aS)-6a-(2-fluoro-5-methylphenyl)-5-methoxy-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole
PubChem CID70256502
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name(5S,6aS)-6a-(2-fluoro-5-methylphenyl)-5-methoxy-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole
SMILESCO[C@H]1CC2CON[C@@]2(c2cc(C)ccc2F)C1
InChIInChI=1S/C14H18FNO2/c1-9-3-4-13(15)12(5-9)14-7-11(17-2)6-10(14)8-18-16-14/h3-5,10-11,16H,6-8H2,1-2H3/t10?,11-,14-/m0/s1
InChIKeyHIUMHBOCCXGPOR-UCOFZHQHSA-N
XLogP2.29
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S,6aS)-6a-(2-fluoro-5-methylphenyl)-5-methoxy-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole?
The IUPAC name of (5S,6aS)-6a-(2-fluoro-5-methylphenyl)-5-methoxy-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole (CID 70256502) is (5S,6aS)-6a-(2-fluoro-5-methylphenyl)-5-methoxy-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole.
What is the SMILES notation for (5S,6aS)-6a-(2-fluoro-5-methylphenyl)-5-methoxy-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole?
The canonical SMILES for (5S,6aS)-6a-(2-fluoro-5-methylphenyl)-5-methoxy-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole is CO[C@H]1CC2CON[C@@]2(c2cc(C)ccc2F)C1.
What is the InChIKey of (5S,6aS)-6a-(2-fluoro-5-methylphenyl)-5-methoxy-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole?
The InChIKey is HIUMHBOCCXGPOR-UCOFZHQHSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-9-3-4-13(15)12(5-9)14-7-11(17-2)6-10(14)8-18-16-14/h3-5,10-11,16H,6-8H2,1-2H3/t10?,11-,14-/m0/s1.
What are the key properties of (5S,6aS)-6a-(2-fluoro-5-methylphenyl)-5-methoxy-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole?
(5S,6aS)-6a-(2-fluoro-5-methylphenyl)-5-methoxy-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole has a molecular weight of 251.30 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6aS)-6a-(2-fluoro-5-methylphenyl)-5-methoxy-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole is sourced from PubChem (CID 70256502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).