[(3R,5S)-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid

C19H26F3N3O5S — CID 127021964

IUPAC[(3R,5S)-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cscn1)N1CC[C@]2(C[C@@H](OCCN3CCCC3)CO2)C1
InChIInChI=1S/C17H25N3O3S.C2HF3O2/c21-16(15-11-24-13-18-15)20-6-3-17(12-20)9-14(10-23-17)22-8-7-19-4-1-2-5-19;3-2(4,5)1(6)7/h11,13-14H,1-10,12H2;(H,6,7)/t14-,17+;/m1./s1
InChIKeyURSWQHVBZNFDRJ-CVLQQERVSA-N
MW465.49 g/mol
LogP2.26
Rot. Bonds5

About [(3R,5S)-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid

[(3R,5S)-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 127021964) has the molecular formula C19H26F3N3O5S and a molecular weight of 465.49 g/mol. Its IUPAC name is [(3R,5S)-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3R,5S)-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID127021964
Molecular FormulaC19H26F3N3O5S
Molecular Weight465.49 g/mol
Exact Mass465.15
IUPAC Name[(3R,5S)-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cscn1)N1CC[C@]2(C[C@@H](OCCN3CCCC3)CO2)C1
InChIInChI=1S/C17H25N3O3S.C2HF3O2/c21-16(15-11-24-13-18-15)20-6-3-17(12-20)9-14(10-23-17)22-8-7-19-4-1-2-5-19;3-2(4,5)1(6)7/h11,13-14H,1-10,12H2;(H,6,7)/t14-,17+;/m1./s1
InChIKeyURSWQHVBZNFDRJ-CVLQQERVSA-N
XLogP2.26
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3R,5S)-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 127021964) is [(3R,5S)-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3R,5S)-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3R,5S)-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cscn1)N1CC[C@]2(C[C@@H](OCCN3CCCC3)CO2)C1.
What is the InChIKey of [(3R,5S)-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is URSWQHVBZNFDRJ-CVLQQERVSA-N. The full InChI is InChI=1S/C17H25N3O3S.C2HF3O2/c21-16(15-11-24-13-18-15)20-6-3-17(12-20)9-14(10-23-17)22-8-7-19-4-1-2-5-19;3-2(4,5)1(6)7/h11,13-14H,1-10,12H2;(H,6,7)/t14-,17+;/m1./s1.
What are the key properties of [(3R,5S)-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
[(3R,5S)-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 465.49 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).