methyl 2-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]-3-[4-(trifluoromethyl)imidazol-1-yl]propanoate

C14H18F3N3O4 — CID 91598721

IUPACmethyl 2-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]-3-[4-(trifluoromethyl)imidazol-1-yl]propanoate
SMILESCOC(=O)C(C=NC(=O)OC(C)(C)C)Cn1cnc(C(F)(F)F)c1
InChIInChI=1S/C14H18F3N3O4/c1-13(2,3)24-12(22)18-5-9(11(21)23-4)6-20-7-10(19-8-20)14(15,16)17/h5,7-9H,6H2,1-4H3
InChIKeyKRGLJIADBYZVAA-UHFFFAOYSA-N
MW349.31 g/mol
LogP2.70
Rot. Bonds4

About methyl 2-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]-3-[4-(trifluoromethyl)imidazol-1-yl]propanoate

methyl 2-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]-3-[4-(trifluoromethyl)imidazol-1-yl]propanoate (PubChem CID 91598721) has the molecular formula C14H18F3N3O4 and a molecular weight of 349.31 g/mol. Its IUPAC name is methyl 2-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]-3-[4-(trifluoromethyl)imidazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]-3-[4-(trifluoromethyl)imidazol-1-yl]propanoate
PubChem CID91598721
Molecular FormulaC14H18F3N3O4
Molecular Weight349.31 g/mol
Exact Mass349.12
IUPAC Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]-3-[4-(trifluoromethyl)imidazol-1-yl]propanoate
SMILESCOC(=O)C(C=NC(=O)OC(C)(C)C)Cn1cnc(C(F)(F)F)c1
InChIInChI=1S/C14H18F3N3O4/c1-13(2,3)24-12(22)18-5-9(11(21)23-4)6-20-7-10(19-8-20)14(15,16)17/h5,7-9H,6H2,1-4H3
InChIKeyKRGLJIADBYZVAA-UHFFFAOYSA-N
XLogP2.70
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]-3-[4-(trifluoromethyl)imidazol-1-yl]propanoate?
The IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]-3-[4-(trifluoromethyl)imidazol-1-yl]propanoate (CID 91598721) is methyl 2-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]-3-[4-(trifluoromethyl)imidazol-1-yl]propanoate.
What is the SMILES notation for methyl 2-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]-3-[4-(trifluoromethyl)imidazol-1-yl]propanoate?
The canonical SMILES for methyl 2-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]-3-[4-(trifluoromethyl)imidazol-1-yl]propanoate is COC(=O)C(C=NC(=O)OC(C)(C)C)Cn1cnc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]-3-[4-(trifluoromethyl)imidazol-1-yl]propanoate?
The InChIKey is KRGLJIADBYZVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O4/c1-13(2,3)24-12(22)18-5-9(11(21)23-4)6-20-7-10(19-8-20)14(15,16)17/h5,7-9H,6H2,1-4H3.
What are the key properties of methyl 2-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]-3-[4-(trifluoromethyl)imidazol-1-yl]propanoate?
methyl 2-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]-3-[4-(trifluoromethyl)imidazol-1-yl]propanoate has a molecular weight of 349.31 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]-3-[4-(trifluoromethyl)imidazol-1-yl]propanoate is sourced from PubChem (CID 91598721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).