8-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C18H28F3N3O3 — CID 155838392

IUPAC8-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCC(C)CN1CCC2(CC1)CC(c1cnn(C)c1)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H27N3O.C2HF3O2/c1-13(2)10-19-6-4-16(5-7-19)8-14(12-20-16)15-9-17-18(3)11-15;3-2(4,5)1(6)7/h9,11,13-14H,4-8,10,12H2,1-3H3;(H,6,7)
InChIKeyCCKIMEMLAMRSTC-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.05
Rot. Bonds3

About 8-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

8-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155838392) has the molecular formula C18H28F3N3O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is 8-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155838392
Molecular FormulaC18H28F3N3O3
Molecular Weight391.43 g/mol
Exact Mass391.21
IUPAC Name8-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCC(C)CN1CCC2(CC1)CC(c1cnn(C)c1)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H27N3O.C2HF3O2/c1-13(2)10-19-6-4-16(5-7-19)8-14(12-20-16)15-9-17-18(3)11-15;3-2(4,5)1(6)7/h9,11,13-14H,4-8,10,12H2,1-3H3;(H,6,7)
InChIKeyCCKIMEMLAMRSTC-UHFFFAOYSA-N
XLogP3.05
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155838392) is 8-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is CC(C)CN1CCC2(CC1)CC(c1cnn(C)c1)CO2.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is CCKIMEMLAMRSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O.C2HF3O2/c1-13(2)10-19-6-4-16(5-7-19)8-14(12-20-16)15-9-17-18(3)11-15;3-2(4,5)1(6)7/h9,11,13-14H,4-8,10,12H2,1-3H3;(H,6,7).
What are the key properties of 8-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
8-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 391.43 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155838392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).