1-[(5R,9S)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

C18H22F4N4O4 — CID 155846186

IUPAC1-[(5R,9S)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CCCN1[C@H]1CCO[C@]2(CCN(c3ncc(F)cn3)C2)C1
InChIInChI=1S/C16H21FN4O2.C2HF3O2/c17-12-9-18-15(19-10-12)20-6-4-16(11-20)8-13(3-7-23-16)21-5-1-2-14(21)22;3-2(4,5)1(6)7/h9-10,13H,1-8,11H2;(H,6,7)/t13-,16+;/m0./s1
InChIKeyXSYOLXHTFDNTIJ-MELYUZJYSA-N
MW434.39 g/mol
LogP2.00
Rot. Bonds2

About 1-[(5R,9S)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

1-[(5R,9S)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155846186) has the molecular formula C18H22F4N4O4 and a molecular weight of 434.39 g/mol. Its IUPAC name is 1-[(5R,9S)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(5R,9S)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
PubChem CID155846186
Molecular FormulaC18H22F4N4O4
Molecular Weight434.39 g/mol
Exact Mass434.16
IUPAC Name1-[(5R,9S)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CCCN1[C@H]1CCO[C@]2(CCN(c3ncc(F)cn3)C2)C1
InChIInChI=1S/C16H21FN4O2.C2HF3O2/c17-12-9-18-15(19-10-12)20-6-4-16(11-20)8-13(3-7-23-16)21-5-1-2-14(21)22;3-2(4,5)1(6)7/h9-10,13H,1-8,11H2;(H,6,7)/t13-,16+;/m0./s1
InChIKeyXSYOLXHTFDNTIJ-MELYUZJYSA-N
XLogP2.00
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.39
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(5R,9S)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-[(5R,9R)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one
CID 97474736
(5R,9R)-2-(5-fluoropyrimidin-2-yl)-9-pyrrolidin-1-yl-6-oxa-2-azaspiro[4.5]decane
CID 97475584
8-(5-Fluoropyrimidin-2-yl)-1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118743944
(5R,9S)-2-(5-fluoropyrimidin-2-yl)-9-pyrrolidin-1-yl-6-oxa-2-azaspiro[4.5]decane
CID 97475601
1-[(5R,9S)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one
CID 97476488
1-[(5S,9S)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one
CID 124807069
(5R,9R)-2-pyrimidin-2-yl-9-pyrrolidin-1-yl-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155824441
8-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 155827206
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
(5R,9S)-2-cyclopentyl-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
CID 155828447
1,1-dimethyl-3-[(5R,9S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid
CID 155828949
(5R,9R)-2-cyclopentyl-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
CID 155830149

Frequently Asked Questions

What is the IUPAC name of 1-[(5R,9S)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(5R,9S)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (CID 155846186) is 1-[(5R,9S)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(5R,9S)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(5R,9S)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CCCN1[C@H]1CCO[C@]2(CCN(c3ncc(F)cn3)C2)C1.
What is the InChIKey of 1-[(5R,9S)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is XSYOLXHTFDNTIJ-MELYUZJYSA-N. The full InChI is InChI=1S/C16H21FN4O2.C2HF3O2/c17-12-9-18-15(19-10-12)20-6-4-16(11-20)8-13(3-7-23-16)21-5-1-2-14(21)22;3-2(4,5)1(6)7/h9-10,13H,1-8,11H2;(H,6,7)/t13-,16+;/m0./s1.
What are the key properties of 1-[(5R,9S)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
1-[(5R,9S)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 434.39 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R,9S)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155846186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).