(7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid

C14H16F3N3O3 — CID 89466030

IUPAC(7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid
SMILESO=C(O)N1CCN2C[C@H](Oc3cccc(C(F)(F)F)n3)C[C@H]2C1
InChIInChI=1S/C14H16F3N3O3/c15-14(16,17)11-2-1-3-12(18-11)23-10-6-9-7-20(13(21)22)5-4-19(9)8-10/h1-3,9-10H,4-8H2,(H,21,22)/t9-,10+/m0/s1
InChIKeyBUZMUURFWXGIMA-VHSXEESVSA-N
MW331.29 g/mol
LogP1.92
Rot. Bonds2

About (7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid

(7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid (PubChem CID 89466030) has the molecular formula C14H16F3N3O3 and a molecular weight of 331.29 g/mol. Its IUPAC name is (7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name(7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid
PubChem CID89466030
Molecular FormulaC14H16F3N3O3
Molecular Weight331.29 g/mol
Exact Mass331.11
IUPAC Name(7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid
SMILESO=C(O)N1CCN2C[C@H](Oc3cccc(C(F)(F)F)n3)C[C@H]2C1
InChIInChI=1S/C14H16F3N3O3/c15-14(16,17)11-2-1-3-12(18-11)23-10-6-9-7-20(13(21)22)5-4-19(9)8-10/h1-3,9-10H,4-8H2,(H,21,22)/t9-,10+/m0/s1
InChIKeyBUZMUURFWXGIMA-VHSXEESVSA-N
XLogP1.92
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid?
The IUPAC name of (7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid (CID 89466030) is (7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid.
What is the SMILES notation for (7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid?
The canonical SMILES for (7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid is O=C(O)N1CCN2C[C@H](Oc3cccc(C(F)(F)F)n3)C[C@H]2C1.
What is the InChIKey of (7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid?
The InChIKey is BUZMUURFWXGIMA-VHSXEESVSA-N. The full InChI is InChI=1S/C14H16F3N3O3/c15-14(16,17)11-2-1-3-12(18-11)23-10-6-9-7-20(13(21)22)5-4-19(9)8-10/h1-3,9-10H,4-8H2,(H,21,22)/t9-,10+/m0/s1.
What are the key properties of (7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid?
(7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid has a molecular weight of 331.29 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid is sourced from PubChem (CID 89466030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).