methyl (2S)-2-amino-2-[5-(trifluoromethyl)-1H-imidazol-2-yl]acetate

C7H8F3N3O2 — CID 102970456

IUPACmethyl (2S)-2-amino-2-[5-(trifluoromethyl)-1H-imidazol-2-yl]acetate
SMILESCOC(=O)[C@@H](N)c1ncc(C(F)(F)F)[nH]1
InChIInChI=1S/C7H8F3N3O2/c1-15-6(14)4(11)5-12-2-3(13-5)7(8,9)10/h2,4H,11H2,1H3,(H,12,13)/t4-/m0/s1
InChIKeySFDQXPAKZKDRBY-BYPYZUCNSA-N
MW223.15 g/mol
LogP0.60
Rot. Bonds2

About methyl (2S)-2-amino-2-[5-(trifluoromethyl)-1H-imidazol-2-yl]acetate

methyl (2S)-2-amino-2-[5-(trifluoromethyl)-1H-imidazol-2-yl]acetate (PubChem CID 102970456) has the molecular formula C7H8F3N3O2 and a molecular weight of 223.15 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-[5-(trifluoromethyl)-1H-imidazol-2-yl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-2-[5-(trifluoromethyl)-1H-imidazol-2-yl]acetate
PubChem CID102970456
Molecular FormulaC7H8F3N3O2
Molecular Weight223.15 g/mol
Exact Mass223.06
IUPAC Namemethyl (2S)-2-amino-2-[5-(trifluoromethyl)-1H-imidazol-2-yl]acetate
SMILESCOC(=O)[C@@H](N)c1ncc(C(F)(F)F)[nH]1
InChIInChI=1S/C7H8F3N3O2/c1-15-6(14)4(11)5-12-2-3(13-5)7(8,9)10/h2,4H,11H2,1H3,(H,12,13)/t4-/m0/s1
InChIKeySFDQXPAKZKDRBY-BYPYZUCNSA-N
XLogP0.60
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-2-[5-(trifluoromethyl)-1H-imidazol-2-yl]acetate?
The IUPAC name of methyl (2S)-2-amino-2-[5-(trifluoromethyl)-1H-imidazol-2-yl]acetate (CID 102970456) is methyl (2S)-2-amino-2-[5-(trifluoromethyl)-1H-imidazol-2-yl]acetate.
What is the SMILES notation for methyl (2S)-2-amino-2-[5-(trifluoromethyl)-1H-imidazol-2-yl]acetate?
The canonical SMILES for methyl (2S)-2-amino-2-[5-(trifluoromethyl)-1H-imidazol-2-yl]acetate is COC(=O)[C@@H](N)c1ncc(C(F)(F)F)[nH]1.
What is the InChIKey of methyl (2S)-2-amino-2-[5-(trifluoromethyl)-1H-imidazol-2-yl]acetate?
The InChIKey is SFDQXPAKZKDRBY-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H8F3N3O2/c1-15-6(14)4(11)5-12-2-3(13-5)7(8,9)10/h2,4H,11H2,1H3,(H,12,13)/t4-/m0/s1.
What are the key properties of methyl (2S)-2-amino-2-[5-(trifluoromethyl)-1H-imidazol-2-yl]acetate?
methyl (2S)-2-amino-2-[5-(trifluoromethyl)-1H-imidazol-2-yl]acetate has a molecular weight of 223.15 g/mol, XLogP of 0.60, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-2-[5-(trifluoromethyl)-1H-imidazol-2-yl]acetate is sourced from PubChem (CID 102970456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).