(2-oxospiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-1'-yl) 2,2,2-trifluoroacetate

C12H10F3N3O4 — CID 68830993

IUPAC(2-oxospiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-1'-yl) 2,2,2-trifluoroacetate
SMILESO=C1Nc2cnccc2C2(CCN(OC(=O)C(F)(F)F)C2)O1
InChIInChI=1S/C12H10F3N3O4/c13-12(14,15)9(19)22-18-4-2-11(6-18)7-1-3-16-5-8(7)17-10(20)21-11/h1,3,5H,2,4,6H2,(H,17,20)
InChIKeyZMKJAXRBOYDMAL-UHFFFAOYSA-N
MW317.22 g/mol
LogP1.57
Rot. Bonds1

About (2-oxospiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-1'-yl) 2,2,2-trifluoroacetate

(2-oxospiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-1'-yl) 2,2,2-trifluoroacetate (PubChem CID 68830993) has the molecular formula C12H10F3N3O4 and a molecular weight of 317.22 g/mol. Its IUPAC name is (2-oxospiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-1'-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2-oxospiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-1'-yl) 2,2,2-trifluoroacetate
PubChem CID68830993
Molecular FormulaC12H10F3N3O4
Molecular Weight317.22 g/mol
Exact Mass317.06
IUPAC Name(2-oxospiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-1'-yl) 2,2,2-trifluoroacetate
SMILESO=C1Nc2cnccc2C2(CCN(OC(=O)C(F)(F)F)C2)O1
InChIInChI=1S/C12H10F3N3O4/c13-12(14,15)9(19)22-18-4-2-11(6-18)7-1-3-16-5-8(7)17-10(20)21-11/h1,3,5H,2,4,6H2,(H,17,20)
InChIKeyZMKJAXRBOYDMAL-UHFFFAOYSA-N
XLogP1.57
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-oxospiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-1'-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (2-oxospiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-1'-yl) 2,2,2-trifluoroacetate (CID 68830993) is (2-oxospiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-1'-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (2-oxospiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-1'-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (2-oxospiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-1'-yl) 2,2,2-trifluoroacetate is O=C1Nc2cnccc2C2(CCN(OC(=O)C(F)(F)F)C2)O1.
What is the InChIKey of (2-oxospiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-1'-yl) 2,2,2-trifluoroacetate?
The InChIKey is ZMKJAXRBOYDMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O4/c13-12(14,15)9(19)22-18-4-2-11(6-18)7-1-3-16-5-8(7)17-10(20)21-11/h1,3,5H,2,4,6H2,(H,17,20).
What are the key properties of (2-oxospiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-1'-yl) 2,2,2-trifluoroacetate?
(2-oxospiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-1'-yl) 2,2,2-trifluoroacetate has a molecular weight of 317.22 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxospiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-1'-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 68830993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).