methyl 3-(1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate

C9H10F3N3O3 — CID 550126

IUPACmethyl 3-(1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCOC(=O)C(Cc1cnc[nH]1)NC(=O)C(F)(F)F
InChIInChI=1S/C9H10F3N3O3/c1-18-7(16)6(2-5-3-13-4-14-5)15-8(17)9(10,11)12/h3-4,6H,2H2,1H3,(H,13,14)(H,15,17)
InChIKeyZXUKSHUWLOVVCG-UHFFFAOYSA-N
MW265.19 g/mol
LogP0.17
Rot. Bonds4

About methyl 3-(1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate

methyl 3-(1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 550126) has the molecular formula C9H10F3N3O3 and a molecular weight of 265.19 g/mol. Its IUPAC name is methyl 3-(1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID550126
Molecular FormulaC9H10F3N3O3
Molecular Weight265.19 g/mol
Exact Mass265.07
IUPAC Namemethyl 3-(1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCOC(=O)C(Cc1cnc[nH]1)NC(=O)C(F)(F)F
InChIInChI=1S/C9H10F3N3O3/c1-18-7(16)6(2-5-3-13-4-14-5)15-8(17)9(10,11)12/h3-4,6H,2H2,1H3,(H,13,14)(H,15,17)
InChIKeyZXUKSHUWLOVVCG-UHFFFAOYSA-N
XLogP0.17
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.19
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of methyl 3-(1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 550126) is methyl 3-(1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for methyl 3-(1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for methyl 3-(1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate is COC(=O)C(Cc1cnc[nH]1)NC(=O)C(F)(F)F.
What is the InChIKey of methyl 3-(1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is ZXUKSHUWLOVVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O3/c1-18-7(16)6(2-5-3-13-4-14-5)15-8(17)9(10,11)12/h3-4,6H,2H2,1H3,(H,13,14)(H,15,17).
What are the key properties of methyl 3-(1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
methyl 3-(1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 265.19 g/mol, XLogP of 0.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 550126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).