8-(5-ethylpyrimidin-2-yl)-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C20H29F3N4O3 — CID 155848807

IUPAC8-(5-ethylpyrimidin-2-yl)-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCCc1cnc(N2CCC3(CC2)CC(N2CCCC2)CO3)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O.C2HF3O2/c1-2-15-12-19-17(20-13-15)22-9-5-18(6-10-22)11-16(14-23-18)21-7-3-4-8-21;3-2(4,5)1(6)7/h12-13,16H,2-11,14H2,1H3;(H,6,7)
InChIKeyPGBZTTIQMHFIKW-UHFFFAOYSA-N
MW430.47 g/mol
LogP2.90
Rot. Bonds3

About 8-(5-ethylpyrimidin-2-yl)-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

8-(5-ethylpyrimidin-2-yl)-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155848807) has the molecular formula C20H29F3N4O3 and a molecular weight of 430.47 g/mol. Its IUPAC name is 8-(5-ethylpyrimidin-2-yl)-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(5-ethylpyrimidin-2-yl)-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155848807
Molecular FormulaC20H29F3N4O3
Molecular Weight430.47 g/mol
Exact Mass430.22
IUPAC Name8-(5-ethylpyrimidin-2-yl)-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCCc1cnc(N2CCC3(CC2)CC(N2CCCC2)CO3)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O.C2HF3O2/c1-2-15-12-19-17(20-13-15)22-9-5-18(6-10-22)11-16(14-23-18)21-7-3-4-8-21;3-2(4,5)1(6)7/h12-13,16H,2-11,14H2,1H3;(H,6,7)
InChIKeyPGBZTTIQMHFIKW-UHFFFAOYSA-N
XLogP2.90
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-(5-ethylpyrimidin-2-yl)-N-(furan-2-ylmethyl)-N-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 155840163
(3R)-8-pyrimidin-2-yl-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane
CID 97371319
N,N-dimethyl-8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 155840370
8-(5-ethylpyrimidin-2-yl)-N,N-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 131649217
(3S,5S)-7-(5-ethylpyrimidin-2-yl)-3-imidazol-1-yl-1-oxa-7-azaspiro[4.4]nonane
CID 124521791
(3R,5R)-7-(5-ethylpyrimidin-2-yl)-3-imidazol-1-yl-1-oxa-7-azaspiro[4.4]nonane
CID 98778045
8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155839229
(3R)-8-(5-fluoropyrimidin-2-yl)-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane
CID 97385579
N-methyl-N-(pyridin-3-ylmethyl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)
CID 155828216
8-(5-fluoropyrimidin-2-yl)-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 171696400
1-(3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 155879884
8-(5-ethylpyrimidin-2-yl)-4-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155838844

Frequently Asked Questions

What is the IUPAC name of 8-(5-ethylpyrimidin-2-yl)-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(5-ethylpyrimidin-2-yl)-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155848807) is 8-(5-ethylpyrimidin-2-yl)-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(5-ethylpyrimidin-2-yl)-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(5-ethylpyrimidin-2-yl)-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is CCc1cnc(N2CCC3(CC2)CC(N2CCCC2)CO3)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(5-ethylpyrimidin-2-yl)-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is PGBZTTIQMHFIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O.C2HF3O2/c1-2-15-12-19-17(20-13-15)22-9-5-18(6-10-22)11-16(14-23-18)21-7-3-4-8-21;3-2(4,5)1(6)7/h12-13,16H,2-11,14H2,1H3;(H,6,7).
What are the key properties of 8-(5-ethylpyrimidin-2-yl)-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
8-(5-ethylpyrimidin-2-yl)-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 430.47 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-ethylpyrimidin-2-yl)-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155848807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).