(7-methyl-5-oxa-2-azaspiro[3.4]octan-3-yl) 2,2,2-trifluoroacetate

C9H12F3NO3 — CID 146272684

IUPAC(7-methyl-5-oxa-2-azaspiro[3.4]octan-3-yl) 2,2,2-trifluoroacetate
SMILESCC1COC2(CNC2OC(=O)C(F)(F)F)C1
InChIInChI=1S/C9H12F3NO3/c1-5-2-8(15-3-5)4-13-6(8)16-7(14)9(10,11)12/h5-6,13H,2-4H2,1H3
InChIKeyMJSVQWIDIZGMPK-UHFFFAOYSA-N
MW239.19 g/mol
LogP0.82
Rot. Bonds1

About (7-methyl-5-oxa-2-azaspiro[3.4]octan-3-yl) 2,2,2-trifluoroacetate

(7-methyl-5-oxa-2-azaspiro[3.4]octan-3-yl) 2,2,2-trifluoroacetate (PubChem CID 146272684) has the molecular formula C9H12F3NO3 and a molecular weight of 239.19 g/mol. Its IUPAC name is (7-methyl-5-oxa-2-azaspiro[3.4]octan-3-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(7-methyl-5-oxa-2-azaspiro[3.4]octan-3-yl) 2,2,2-trifluoroacetate
PubChem CID146272684
Molecular FormulaC9H12F3NO3
Molecular Weight239.19 g/mol
Exact Mass239.08
IUPAC Name(7-methyl-5-oxa-2-azaspiro[3.4]octan-3-yl) 2,2,2-trifluoroacetate
SMILESCC1COC2(CNC2OC(=O)C(F)(F)F)C1
InChIInChI=1S/C9H12F3NO3/c1-5-2-8(15-3-5)4-13-6(8)16-7(14)9(10,11)12/h5-6,13H,2-4H2,1H3
InChIKeyMJSVQWIDIZGMPK-UHFFFAOYSA-N
XLogP0.82
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7-methyl-5-oxa-2-azaspiro[3.4]octan-3-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (7-methyl-5-oxa-2-azaspiro[3.4]octan-3-yl) 2,2,2-trifluoroacetate (CID 146272684) is (7-methyl-5-oxa-2-azaspiro[3.4]octan-3-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (7-methyl-5-oxa-2-azaspiro[3.4]octan-3-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (7-methyl-5-oxa-2-azaspiro[3.4]octan-3-yl) 2,2,2-trifluoroacetate is CC1COC2(CNC2OC(=O)C(F)(F)F)C1.
What is the InChIKey of (7-methyl-5-oxa-2-azaspiro[3.4]octan-3-yl) 2,2,2-trifluoroacetate?
The InChIKey is MJSVQWIDIZGMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO3/c1-5-2-8(15-3-5)4-13-6(8)16-7(14)9(10,11)12/h5-6,13H,2-4H2,1H3.
What are the key properties of (7-methyl-5-oxa-2-azaspiro[3.4]octan-3-yl) 2,2,2-trifluoroacetate?
(7-methyl-5-oxa-2-azaspiro[3.4]octan-3-yl) 2,2,2-trifluoroacetate has a molecular weight of 239.19 g/mol, XLogP of 0.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-5-oxa-2-azaspiro[3.4]octan-3-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 146272684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).