methyl (5S)-4,6-dimethyl-6-[5-(trifluoromethyl)-1H-imidazol-2-yl]tetracyclo[3.2.0.01,3.02,7]heptane-3-carboxylate

C15H15F3N2O2 — CID 177140856

IUPACmethyl (5S)-4,6-dimethyl-6-[5-(trifluoromethyl)-1H-imidazol-2-yl]tetracyclo[3.2.0.01,3.02,7]heptane-3-carboxylate
SMILESCOC(=O)C12C(C)C3C(C)(c4ncc(C(F)(F)F)[nH]4)C4C1C342
InChIInChI=1S/C15H15F3N2O2/c1-5-7-12(2,10-19-4-6(20-10)15(16,17)18)8-9-13(5,11(21)22-3)14(7,8)9/h4-5,7-9H,1-3H3,(H,19,20)
InChIKeyQOEIHHWQBJCVRS-UHFFFAOYSA-N
MW312.29 g/mol
LogP2.37
Rot. Bonds2

About methyl (5S)-4,6-dimethyl-6-[5-(trifluoromethyl)-1H-imidazol-2-yl]tetracyclo[3.2.0.01,3.02,7]heptane-3-carboxylate

methyl (5S)-4,6-dimethyl-6-[5-(trifluoromethyl)-1H-imidazol-2-yl]tetracyclo[3.2.0.01,3.02,7]heptane-3-carboxylate (PubChem CID 177140856) has the molecular formula C15H15F3N2O2 and a molecular weight of 312.29 g/mol. Its IUPAC name is methyl (5S)-4,6-dimethyl-6-[5-(trifluoromethyl)-1H-imidazol-2-yl]tetracyclo[3.2.0.01,3.02,7]heptane-3-carboxylate.

Molecular Properties

Compound Namemethyl (5S)-4,6-dimethyl-6-[5-(trifluoromethyl)-1H-imidazol-2-yl]tetracyclo[3.2.0.01,3.02,7]heptane-3-carboxylate
PubChem CID177140856
Molecular FormulaC15H15F3N2O2
Molecular Weight312.29 g/mol
Exact Mass312.11
IUPAC Namemethyl (5S)-4,6-dimethyl-6-[5-(trifluoromethyl)-1H-imidazol-2-yl]tetracyclo[3.2.0.01,3.02,7]heptane-3-carboxylate
SMILESCOC(=O)C12C(C)C3C(C)(c4ncc(C(F)(F)F)[nH]4)C4C1C342
InChIInChI=1S/C15H15F3N2O2/c1-5-7-12(2,10-19-4-6(20-10)15(16,17)18)8-9-13(5,11(21)22-3)14(7,8)9/h4-5,7-9H,1-3H3,(H,19,20)
InChIKeyQOEIHHWQBJCVRS-UHFFFAOYSA-N
XLogP2.37
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (5S)-4,6-dimethyl-6-[5-(trifluoromethyl)-1H-imidazol-2-yl]tetracyclo[3.2.0.01,3.02,7]heptane-3-carboxylate?
The IUPAC name of methyl (5S)-4,6-dimethyl-6-[5-(trifluoromethyl)-1H-imidazol-2-yl]tetracyclo[3.2.0.01,3.02,7]heptane-3-carboxylate (CID 177140856) is methyl (5S)-4,6-dimethyl-6-[5-(trifluoromethyl)-1H-imidazol-2-yl]tetracyclo[3.2.0.01,3.02,7]heptane-3-carboxylate.
What is the SMILES notation for methyl (5S)-4,6-dimethyl-6-[5-(trifluoromethyl)-1H-imidazol-2-yl]tetracyclo[3.2.0.01,3.02,7]heptane-3-carboxylate?
The canonical SMILES for methyl (5S)-4,6-dimethyl-6-[5-(trifluoromethyl)-1H-imidazol-2-yl]tetracyclo[3.2.0.01,3.02,7]heptane-3-carboxylate is COC(=O)C12C(C)C3C(C)(c4ncc(C(F)(F)F)[nH]4)C4C1C342.
What is the InChIKey of methyl (5S)-4,6-dimethyl-6-[5-(trifluoromethyl)-1H-imidazol-2-yl]tetracyclo[3.2.0.01,3.02,7]heptane-3-carboxylate?
The InChIKey is QOEIHHWQBJCVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O2/c1-5-7-12(2,10-19-4-6(20-10)15(16,17)18)8-9-13(5,11(21)22-3)14(7,8)9/h4-5,7-9H,1-3H3,(H,19,20).
What are the key properties of methyl (5S)-4,6-dimethyl-6-[5-(trifluoromethyl)-1H-imidazol-2-yl]tetracyclo[3.2.0.01,3.02,7]heptane-3-carboxylate?
methyl (5S)-4,6-dimethyl-6-[5-(trifluoromethyl)-1H-imidazol-2-yl]tetracyclo[3.2.0.01,3.02,7]heptane-3-carboxylate has a molecular weight of 312.29 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-4,6-dimethyl-6-[5-(trifluoromethyl)-1H-imidazol-2-yl]tetracyclo[3.2.0.01,3.02,7]heptane-3-carboxylate is sourced from PubChem (CID 177140856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).