8-(cyclopropylmethyl)-3-(pyridin-3-yloxymethyl)-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C22H28F6N2O6 — CID 118745850

IUPAC8-(cyclopropylmethyl)-3-(pyridin-3-yloxymethyl)-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(OCC2CC3(CCN(CC4CC4)CC3)CO2)c1
InChIInChI=1S/C18H26N2O2.2C2HF3O2/c1-2-16(11-19-7-1)21-13-17-10-18(14-22-17)5-8-20(9-6-18)12-15-3-4-15;2*3-2(4,5)1(6)7/h1-2,7,11,15,17H,3-6,8-10,12-14H2;2*(H,6,7)
InChIKeyLIVNPGPSXZXVDS-UHFFFAOYSA-N
MW530.46 g/mol
LogP4.01
Rot. Bonds5

About 8-(cyclopropylmethyl)-3-(pyridin-3-yloxymethyl)-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

8-(cyclopropylmethyl)-3-(pyridin-3-yloxymethyl)-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745850) has the molecular formula C22H28F6N2O6 and a molecular weight of 530.46 g/mol. Its IUPAC name is 8-(cyclopropylmethyl)-3-(pyridin-3-yloxymethyl)-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-(cyclopropylmethyl)-3-(pyridin-3-yloxymethyl)-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745850
Molecular FormulaC22H28F6N2O6
Molecular Weight530.46 g/mol
Exact Mass530.19
IUPAC Name8-(cyclopropylmethyl)-3-(pyridin-3-yloxymethyl)-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(OCC2CC3(CCN(CC4CC4)CC3)CO2)c1
InChIInChI=1S/C18H26N2O2.2C2HF3O2/c1-2-16(11-19-7-1)21-13-17-10-18(14-22-17)5-8-20(9-6-18)12-15-3-4-15;2*3-2(4,5)1(6)7/h1-2,7,11,15,17H,3-6,8-10,12-14H2;2*(H,6,7)
InChIKeyLIVNPGPSXZXVDS-UHFFFAOYSA-N
XLogP4.01
TPSA109.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.46
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(cyclopropylmethyl)-3-(pyridin-3-yloxymethyl)-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-(cyclopropylmethyl)-3-(pyridin-3-yloxymethyl)-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 118745850) is 8-(cyclopropylmethyl)-3-(pyridin-3-yloxymethyl)-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-(cyclopropylmethyl)-3-(pyridin-3-yloxymethyl)-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-(cyclopropylmethyl)-3-(pyridin-3-yloxymethyl)-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(OCC2CC3(CCN(CC4CC4)CC3)CO2)c1.
What is the InChIKey of 8-(cyclopropylmethyl)-3-(pyridin-3-yloxymethyl)-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LIVNPGPSXZXVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2.2C2HF3O2/c1-2-16(11-19-7-1)21-13-17-10-18(14-22-17)5-8-20(9-6-18)12-15-3-4-15;2*3-2(4,5)1(6)7/h1-2,7,11,15,17H,3-6,8-10,12-14H2;2*(H,6,7).
What are the key properties of 8-(cyclopropylmethyl)-3-(pyridin-3-yloxymethyl)-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
8-(cyclopropylmethyl)-3-(pyridin-3-yloxymethyl)-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 530.46 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclopropylmethyl)-3-(pyridin-3-yloxymethyl)-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).