methyl 3-(3-methylimidazol-4-yl)propanoate;2,2,2-trifluoroacetic acid

C10H13F3N2O4 — CID 66988452

IUPACmethyl 3-(3-methylimidazol-4-yl)propanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)CCc1cncn1C.O=C(O)C(F)(F)F
InChIInChI=1S/C8H12N2O2.C2HF3O2/c1-10-6-9-5-7(10)3-4-8(11)12-2;3-2(4,5)1(6)7/h5-6H,3-4H2,1-2H3;(H,6,7)
InChIKeyUPOLDKVUQKSEHD-UHFFFAOYSA-N
MW282.22 g/mol
LogP1.16
Rot. Bonds3

About methyl 3-(3-methylimidazol-4-yl)propanoate;2,2,2-trifluoroacetic acid

methyl 3-(3-methylimidazol-4-yl)propanoate;2,2,2-trifluoroacetic acid (PubChem CID 66988452) has the molecular formula C10H13F3N2O4 and a molecular weight of 282.22 g/mol. Its IUPAC name is methyl 3-(3-methylimidazol-4-yl)propanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 3-(3-methylimidazol-4-yl)propanoate;2,2,2-trifluoroacetic acid
PubChem CID66988452
Molecular FormulaC10H13F3N2O4
Molecular Weight282.22 g/mol
Exact Mass282.08
IUPAC Namemethyl 3-(3-methylimidazol-4-yl)propanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)CCc1cncn1C.O=C(O)C(F)(F)F
InChIInChI=1S/C8H12N2O2.C2HF3O2/c1-10-6-9-5-7(10)3-4-8(11)12-2;3-2(4,5)1(6)7/h5-6H,3-4H2,1-2H3;(H,6,7)
InChIKeyUPOLDKVUQKSEHD-UHFFFAOYSA-N
XLogP1.16
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-methylimidazol-4-yl)propanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 3-(3-methylimidazol-4-yl)propanoate;2,2,2-trifluoroacetic acid (CID 66988452) is methyl 3-(3-methylimidazol-4-yl)propanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 3-(3-methylimidazol-4-yl)propanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 3-(3-methylimidazol-4-yl)propanoate;2,2,2-trifluoroacetic acid is COC(=O)CCc1cncn1C.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 3-(3-methylimidazol-4-yl)propanoate;2,2,2-trifluoroacetic acid?
The InChIKey is UPOLDKVUQKSEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2.C2HF3O2/c1-10-6-9-5-7(10)3-4-8(11)12-2;3-2(4,5)1(6)7/h5-6H,3-4H2,1-2H3;(H,6,7).
What are the key properties of methyl 3-(3-methylimidazol-4-yl)propanoate;2,2,2-trifluoroacetic acid?
methyl 3-(3-methylimidazol-4-yl)propanoate;2,2,2-trifluoroacetic acid has a molecular weight of 282.22 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-methylimidazol-4-yl)propanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66988452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).