methyl 3-methyl-5-(trifluoromethyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate

C10H12F3NO3 — CID 166662573

IUPACmethyl 3-methyl-5-(trifluoromethyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
SMILESCOC(=O)C12CC(C(F)(F)F)CC1C(C)=NO2
InChIInChI=1S/C10H12F3NO3/c1-5-7-3-6(10(11,12)13)4-9(7,17-14-5)8(15)16-2/h6-7H,3-4H2,1-2H3
InChIKeySSDXZICNQBPDAH-UHFFFAOYSA-N
MW251.20 g/mol
LogP1.89
Rot. Bonds1

About methyl 3-methyl-5-(trifluoromethyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate

methyl 3-methyl-5-(trifluoromethyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate (PubChem CID 166662573) has the molecular formula C10H12F3NO3 and a molecular weight of 251.20 g/mol. Its IUPAC name is methyl 3-methyl-5-(trifluoromethyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-5-(trifluoromethyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
PubChem CID166662573
Molecular FormulaC10H12F3NO3
Molecular Weight251.20 g/mol
Exact Mass251.08
IUPAC Namemethyl 3-methyl-5-(trifluoromethyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
SMILESCOC(=O)C12CC(C(F)(F)F)CC1C(C)=NO2
InChIInChI=1S/C10H12F3NO3/c1-5-7-3-6(10(11,12)13)4-9(7,17-14-5)8(15)16-2/h6-7H,3-4H2,1-2H3
InChIKeySSDXZICNQBPDAH-UHFFFAOYSA-N
XLogP1.89
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.20
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-5-(trifluoromethyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The IUPAC name of methyl 3-methyl-5-(trifluoromethyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate (CID 166662573) is methyl 3-methyl-5-(trifluoromethyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate.
What is the SMILES notation for methyl 3-methyl-5-(trifluoromethyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The canonical SMILES for methyl 3-methyl-5-(trifluoromethyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate is COC(=O)C12CC(C(F)(F)F)CC1C(C)=NO2.
What is the InChIKey of methyl 3-methyl-5-(trifluoromethyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The InChIKey is SSDXZICNQBPDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO3/c1-5-7-3-6(10(11,12)13)4-9(7,17-14-5)8(15)16-2/h6-7H,3-4H2,1-2H3.
What are the key properties of methyl 3-methyl-5-(trifluoromethyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
methyl 3-methyl-5-(trifluoromethyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate has a molecular weight of 251.20 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-5-(trifluoromethyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate is sourced from PubChem (CID 166662573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).