methyl 5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazole-4-carboxylate

C15H18F3NO3 — CID 67981159

IUPACmethyl 5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c([C@H]2CCCC[C@@H]2C(F)(F)F)noc1C1CC1
InChIInChI=1S/C15H18F3NO3/c1-21-14(20)11-12(19-22-13(11)8-6-7-8)9-4-2-3-5-10(9)15(16,17)18/h8-10H,2-7H2,1H3/t9-,10-/m0/s1
InChIKeyFSDJUGNWFDUHOI-UWVGGRQHSA-N
MW317.31 g/mol
LogP4.17
Rot. Bonds3

About methyl 5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazole-4-carboxylate

methyl 5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazole-4-carboxylate (PubChem CID 67981159) has the molecular formula C15H18F3NO3 and a molecular weight of 317.31 g/mol. Its IUPAC name is methyl 5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazole-4-carboxylate
PubChem CID67981159
Molecular FormulaC15H18F3NO3
Molecular Weight317.31 g/mol
Exact Mass317.12
IUPAC Namemethyl 5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c([C@H]2CCCC[C@@H]2C(F)(F)F)noc1C1CC1
InChIInChI=1S/C15H18F3NO3/c1-21-14(20)11-12(19-22-13(11)8-6-7-8)9-4-2-3-5-10(9)15(16,17)18/h8-10H,2-7H2,1H3/t9-,10-/m0/s1
InChIKeyFSDJUGNWFDUHOI-UWVGGRQHSA-N
XLogP4.17
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazole-4-carboxylate (CID 67981159) is methyl 5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazole-4-carboxylate is COC(=O)c1c([C@H]2CCCC[C@@H]2C(F)(F)F)noc1C1CC1.
What is the InChIKey of methyl 5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazole-4-carboxylate?
The InChIKey is FSDJUGNWFDUHOI-UWVGGRQHSA-N. The full InChI is InChI=1S/C15H18F3NO3/c1-21-14(20)11-12(19-22-13(11)8-6-7-8)9-4-2-3-5-10(9)15(16,17)18/h8-10H,2-7H2,1H3/t9-,10-/m0/s1.
What are the key properties of methyl 5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazole-4-carboxylate?
methyl 5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazole-4-carboxylate has a molecular weight of 317.31 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 67981159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).