(5S)-6-(2,2,2-trifluoroacetyl)-1,2,6-triazaspiro[2.4]hept-1-ene-5-carboxylic acid

C7H6F3N3O3 — CID 166000778

IUPAC(5S)-6-(2,2,2-trifluoroacetyl)-1,2,6-triazaspiro[2.4]hept-1-ene-5-carboxylic acid
SMILESO=C(O)[C@@H]1CC2(CN1C(=O)C(F)(F)F)N=N2
InChIInChI=1S/C7H6F3N3O3/c8-7(9,10)5(16)13-2-6(11-12-6)1-3(13)4(14)15/h3H,1-2H2,(H,14,15)/t3-/m0/s1
InChIKeyMGJLPCAZELDCIW-VKHMYHEASA-N
MW237.14 g/mol
LogP0.40
Rot. Bonds1

About (5S)-6-(2,2,2-trifluoroacetyl)-1,2,6-triazaspiro[2.4]hept-1-ene-5-carboxylic acid

(5S)-6-(2,2,2-trifluoroacetyl)-1,2,6-triazaspiro[2.4]hept-1-ene-5-carboxylic acid (PubChem CID 166000778) has the molecular formula C7H6F3N3O3 and a molecular weight of 237.14 g/mol. Its IUPAC name is (5S)-6-(2,2,2-trifluoroacetyl)-1,2,6-triazaspiro[2.4]hept-1-ene-5-carboxylic acid.

Molecular Properties

Compound Name(5S)-6-(2,2,2-trifluoroacetyl)-1,2,6-triazaspiro[2.4]hept-1-ene-5-carboxylic acid
PubChem CID166000778
Molecular FormulaC7H6F3N3O3
Molecular Weight237.14 g/mol
Exact Mass237.04
IUPAC Name(5S)-6-(2,2,2-trifluoroacetyl)-1,2,6-triazaspiro[2.4]hept-1-ene-5-carboxylic acid
SMILESO=C(O)[C@@H]1CC2(CN1C(=O)C(F)(F)F)N=N2
InChIInChI=1S/C7H6F3N3O3/c8-7(9,10)5(16)13-2-6(11-12-6)1-3(13)4(14)15/h3H,1-2H2,(H,14,15)/t3-/m0/s1
InChIKeyMGJLPCAZELDCIW-VKHMYHEASA-N
XLogP0.40
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.14
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-6-(2,2,2-trifluoroacetyl)-1,2,6-triazaspiro[2.4]hept-1-ene-5-carboxylic acid?
The IUPAC name of (5S)-6-(2,2,2-trifluoroacetyl)-1,2,6-triazaspiro[2.4]hept-1-ene-5-carboxylic acid (CID 166000778) is (5S)-6-(2,2,2-trifluoroacetyl)-1,2,6-triazaspiro[2.4]hept-1-ene-5-carboxylic acid.
What is the SMILES notation for (5S)-6-(2,2,2-trifluoroacetyl)-1,2,6-triazaspiro[2.4]hept-1-ene-5-carboxylic acid?
The canonical SMILES for (5S)-6-(2,2,2-trifluoroacetyl)-1,2,6-triazaspiro[2.4]hept-1-ene-5-carboxylic acid is O=C(O)[C@@H]1CC2(CN1C(=O)C(F)(F)F)N=N2.
What is the InChIKey of (5S)-6-(2,2,2-trifluoroacetyl)-1,2,6-triazaspiro[2.4]hept-1-ene-5-carboxylic acid?
The InChIKey is MGJLPCAZELDCIW-VKHMYHEASA-N. The full InChI is InChI=1S/C7H6F3N3O3/c8-7(9,10)5(16)13-2-6(11-12-6)1-3(13)4(14)15/h3H,1-2H2,(H,14,15)/t3-/m0/s1.
What are the key properties of (5S)-6-(2,2,2-trifluoroacetyl)-1,2,6-triazaspiro[2.4]hept-1-ene-5-carboxylic acid?
(5S)-6-(2,2,2-trifluoroacetyl)-1,2,6-triazaspiro[2.4]hept-1-ene-5-carboxylic acid has a molecular weight of 237.14 g/mol, XLogP of 0.40, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-(2,2,2-trifluoroacetyl)-1,2,6-triazaspiro[2.4]hept-1-ene-5-carboxylic acid is sourced from PubChem (CID 166000778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).