2-(oxolan-3-ylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid

C17H23F3N4O3 — CID 118745287

IUPAC2-(oxolan-3-ylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCC3(CN(CC4CCOC4)C3)C2)nc1
InChIInChI=1S/C15H22N4O.C2HF3O2/c1-4-16-14(17-5-1)19-6-3-15(12-19)10-18(11-15)8-13-2-7-20-9-13;3-2(4,5)1(6)7/h1,4-5,13H,2-3,6-12H2;(H,6,7)
InChIKeyOQTFJEHEQKUZOV-UHFFFAOYSA-N
MW388.39 g/mol
LogP1.66
Rot. Bonds3

About 2-(oxolan-3-ylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid

2-(oxolan-3-ylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid (PubChem CID 118745287) has the molecular formula C17H23F3N4O3 and a molecular weight of 388.39 g/mol. Its IUPAC name is 2-(oxolan-3-ylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(oxolan-3-ylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
PubChem CID118745287
Molecular FormulaC17H23F3N4O3
Molecular Weight388.39 g/mol
Exact Mass388.17
IUPAC Name2-(oxolan-3-ylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCC3(CN(CC4CCOC4)C3)C2)nc1
InChIInChI=1S/C15H22N4O.C2HF3O2/c1-4-16-14(17-5-1)19-6-3-15(12-19)10-18(11-15)8-13-2-7-20-9-13;3-2(4,5)1(6)7/h1,4-5,13H,2-3,6-12H2;(H,6,7)
InChIKeyOQTFJEHEQKUZOV-UHFFFAOYSA-N
XLogP1.66
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(oxolan-3-ylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(oxolan-3-ylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid (CID 118745287) is 2-(oxolan-3-ylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(oxolan-3-ylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(oxolan-3-ylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cnc(N2CCC3(CN(CC4CCOC4)C3)C2)nc1.
What is the InChIKey of 2-(oxolan-3-ylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The InChIKey is OQTFJEHEQKUZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O.C2HF3O2/c1-4-16-14(17-5-1)19-6-3-15(12-19)10-18(11-15)8-13-2-7-20-9-13;3-2(4,5)1(6)7/h1,4-5,13H,2-3,6-12H2;(H,6,7).
What are the key properties of 2-(oxolan-3-ylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
2-(oxolan-3-ylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid has a molecular weight of 388.39 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxolan-3-ylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).