3-ethoxy-8-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C21H28F6N2O7 — CID 118746471

IUPAC3-ethoxy-8-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCCOC1COC2(CCN(Cc3cccnc3OC)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O3.2C2HF3O2/c1-3-21-15-11-17(22-13-15)6-9-19(10-7-17)12-14-5-4-8-18-16(14)20-2;2*3-2(4,5)1(6)7/h4-5,8,15H,3,6-7,9-13H2,1-2H3;2*(H,6,7)
InChIKeyPESFMVTZYGCDCI-UHFFFAOYSA-N
MW534.45 g/mol
LogP3.52
Rot. Bonds5

About 3-ethoxy-8-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

3-ethoxy-8-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746471) has the molecular formula C21H28F6N2O7 and a molecular weight of 534.45 g/mol. Its IUPAC name is 3-ethoxy-8-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-ethoxy-8-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746471
Molecular FormulaC21H28F6N2O7
Molecular Weight534.45 g/mol
Exact Mass534.18
IUPAC Name3-ethoxy-8-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCCOC1COC2(CCN(Cc3cccnc3OC)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O3.2C2HF3O2/c1-3-21-15-11-17(22-13-15)6-9-19(10-7-17)12-14-5-4-8-18-16(14)20-2;2*3-2(4,5)1(6)7/h4-5,8,15H,3,6-7,9-13H2,1-2H3;2*(H,6,7)
InChIKeyPESFMVTZYGCDCI-UHFFFAOYSA-N
XLogP3.52
TPSA118.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.45
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-8-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-ethoxy-8-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 118746471) is 3-ethoxy-8-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-ethoxy-8-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-ethoxy-8-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is CCOC1COC2(CCN(Cc3cccnc3OC)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-ethoxy-8-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PESFMVTZYGCDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3.2C2HF3O2/c1-3-21-15-11-17(22-13-15)6-9-19(10-7-17)12-14-5-4-8-18-16(14)20-2;2*3-2(4,5)1(6)7/h4-5,8,15H,3,6-7,9-13H2,1-2H3;2*(H,6,7).
What are the key properties of 3-ethoxy-8-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
3-ethoxy-8-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 534.45 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-8-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).