2-[8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid

C21H29F3N4O4 — CID 155824221

IUPAC2-[8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CCC3(CC2)CC(CC(=O)N2CCCC2)CO3)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N4O2.C2HF3O2/c1-15-12-20-18(21-13-15)23-8-4-19(5-9-23)11-16(14-25-19)10-17(24)22-6-2-3-7-22;3-2(4,5)1(6)7/h12-13,16H,2-11,14H2,1H3;(H,6,7)
InChIKeyUUFBPRCBAQSDTO-UHFFFAOYSA-N
MW458.48 g/mol
LogP2.81
Rot. Bonds3

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

2-[8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 155824221) has the molecular formula C21H29F3N4O4 and a molecular weight of 458.48 g/mol. Its IUPAC name is 2-[8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID155824221
Molecular FormulaC21H29F3N4O4
Molecular Weight458.48 g/mol
Exact Mass458.21
IUPAC Name2-[8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CCC3(CC2)CC(CC(=O)N2CCCC2)CO3)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N4O2.C2HF3O2/c1-15-12-20-18(21-13-15)23-8-4-19(5-9-23)11-16(14-25-19)10-17(24)22-6-2-3-7-22;3-2(4,5)1(6)7/h12-13,16H,2-11,14H2,1H3;(H,6,7)
InChIKeyUUFBPRCBAQSDTO-UHFFFAOYSA-N
XLogP2.81
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(4S)-4-[3-oxo-3-[3-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]azetidin-1-yl]propyl]oxolan-2-one
CID 165101947
2-[(1S,3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155825301
2-[(3aR,7S,7aS)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155827312
2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid
CID 155828034
(8-Pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-2-yl)-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155829222
2-[(1R,3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155833927
2-[(2R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(4-methylpiperazin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155837357
N-methyl-2-[8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-yl]acetamide;2,2,2-trifluoroacetic acid
CID 155839152
2-[(2R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid
CID 155840087
2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid
CID 155845760
2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155847621
(4R,4aR,8aR)-6-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155852766

Frequently Asked Questions

What is the IUPAC name of 2-[8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid (CID 155824221) is 2-[8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid is Cc1cnc(N2CCC3(CC2)CC(CC(=O)N2CCCC2)CO3)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is UUFBPRCBAQSDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2.C2HF3O2/c1-15-12-20-18(21-13-15)23-8-4-19(5-9-23)11-16(14-25-19)10-17(24)22-6-2-3-7-22;3-2(4,5)1(6)7/h12-13,16H,2-11,14H2,1H3;(H,6,7).
What are the key properties of 2-[8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
2-[8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 458.48 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155824221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).