2-[3-[3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-oxopyrazin-1-yl]acetic acid

C12H14F3N3O4 — CID 166357370

IUPAC2-[3-[3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-oxopyrazin-1-yl]acetic acid
SMILESCOC1(C(F)(F)F)CCN(c2nccn(CC(=O)O)c2=O)C1
InChIInChI=1S/C12H14F3N3O4/c1-22-11(12(13,14)15)2-4-18(7-11)9-10(21)17(5-3-16-9)6-8(19)20/h3,5H,2,4,6-7H2,1H3,(H,19,20)
InChIKeyBDIZKHWGHVOYLE-UHFFFAOYSA-N
MW321.25 g/mol
LogP0.49
Rot. Bonds4

About 2-[3-[3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-oxopyrazin-1-yl]acetic acid

2-[3-[3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-oxopyrazin-1-yl]acetic acid (PubChem CID 166357370) has the molecular formula C12H14F3N3O4 and a molecular weight of 321.25 g/mol. Its IUPAC name is 2-[3-[3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-oxopyrazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-oxopyrazin-1-yl]acetic acid
PubChem CID166357370
Molecular FormulaC12H14F3N3O4
Molecular Weight321.25 g/mol
Exact Mass321.09
IUPAC Name2-[3-[3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-oxopyrazin-1-yl]acetic acid
SMILESCOC1(C(F)(F)F)CCN(c2nccn(CC(=O)O)c2=O)C1
InChIInChI=1S/C12H14F3N3O4/c1-22-11(12(13,14)15)2-4-18(7-11)9-10(21)17(5-3-16-9)6-8(19)20/h3,5H,2,4,6-7H2,1H3,(H,19,20)
InChIKeyBDIZKHWGHVOYLE-UHFFFAOYSA-N
XLogP0.49
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-oxopyrazin-1-yl]acetic acid?
The IUPAC name of 2-[3-[3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-oxopyrazin-1-yl]acetic acid (CID 166357370) is 2-[3-[3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-oxopyrazin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-oxopyrazin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-oxopyrazin-1-yl]acetic acid is COC1(C(F)(F)F)CCN(c2nccn(CC(=O)O)c2=O)C1.
What is the InChIKey of 2-[3-[3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-oxopyrazin-1-yl]acetic acid?
The InChIKey is BDIZKHWGHVOYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O4/c1-22-11(12(13,14)15)2-4-18(7-11)9-10(21)17(5-3-16-9)6-8(19)20/h3,5H,2,4,6-7H2,1H3,(H,19,20).
What are the key properties of 2-[3-[3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-oxopyrazin-1-yl]acetic acid?
2-[3-[3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-oxopyrazin-1-yl]acetic acid has a molecular weight of 321.25 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-oxopyrazin-1-yl]acetic acid is sourced from PubChem (CID 166357370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).