3-(cyclopropylmethoxy)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C19H28F3N3O4 — CID 155833766

IUPAC3-(cyclopropylmethoxy)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCCC3(CC(OCC4CC4)CO3)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O2.C2HF3O2/c1-19-9-15(8-18-19)10-20-6-2-5-17(13-20)7-16(12-22-17)21-11-14-3-4-14;3-2(4,5)1(6)7/h8-9,14,16H,2-7,10-13H2,1H3;(H,6,7)
InChIKeyZEXOQIDEWAUGKQ-UHFFFAOYSA-N
MW419.44 g/mol
LogP2.60
Rot. Bonds5

About 3-(cyclopropylmethoxy)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

3-(cyclopropylmethoxy)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155833766) has the molecular formula C19H28F3N3O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is 3-(cyclopropylmethoxy)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(cyclopropylmethoxy)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155833766
Molecular FormulaC19H28F3N3O4
Molecular Weight419.44 g/mol
Exact Mass419.20
IUPAC Name3-(cyclopropylmethoxy)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCCC3(CC(OCC4CC4)CO3)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O2.C2HF3O2/c1-19-9-15(8-18-19)10-20-6-2-5-17(13-20)7-16(12-22-17)21-11-14-3-4-14;3-2(4,5)1(6)7/h8-9,14,16H,2-7,10-13H2,1H3;(H,6,7)
InChIKeyZEXOQIDEWAUGKQ-UHFFFAOYSA-N
XLogP2.60
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethoxy)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(cyclopropylmethoxy)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155833766) is 3-(cyclopropylmethoxy)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(cyclopropylmethoxy)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(cyclopropylmethoxy)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is Cn1cc(CN2CCCC3(CC(OCC4CC4)CO3)C2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(cyclopropylmethoxy)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is ZEXOQIDEWAUGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2.C2HF3O2/c1-19-9-15(8-18-19)10-20-6-2-5-17(13-20)7-16(12-22-17)21-11-14-3-4-14;3-2(4,5)1(6)7/h8-9,14,16H,2-7,10-13H2,1H3;(H,6,7).
What are the key properties of 3-(cyclopropylmethoxy)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
3-(cyclopropylmethoxy)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 419.44 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethoxy)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155833766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).