(3aS,6aR)-1'-(2-methoxyacetyl)-2-methyl-5-pyrimidin-2-ylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid

C20H26F3N5O5 — CID 171672921

IUPAC(3aS,6aR)-1'-(2-methoxyacetyl)-2-methyl-5-pyrimidin-2-ylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1CCC2(CC1)[C@@H]1CN(c3ncccn3)C[C@@H]1C(=O)N2C.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N5O3.C2HF3O2/c1-21-16(25)13-10-23(17-19-6-3-7-20-17)11-14(13)18(21)4-8-22(9-5-18)15(24)12-26-2;3-2(4,5)1(6)7/h3,6-7,13-14H,4-5,8-12H2,1-2H3;(H,6,7)/t13-,14+;/m0./s1
InChIKeyKSFTXPJJZTXOBT-LMRHVHIWSA-N
MW473.45 g/mol
LogP0.64
Rot. Bonds3

About (3aS,6aR)-1'-(2-methoxyacetyl)-2-methyl-5-pyrimidin-2-ylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid

(3aS,6aR)-1'-(2-methoxyacetyl)-2-methyl-5-pyrimidin-2-ylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid (PubChem CID 171672921) has the molecular formula C20H26F3N5O5 and a molecular weight of 473.45 g/mol. Its IUPAC name is (3aS,6aR)-1'-(2-methoxyacetyl)-2-methyl-5-pyrimidin-2-ylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,6aR)-1'-(2-methoxyacetyl)-2-methyl-5-pyrimidin-2-ylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid
PubChem CID171672921
Molecular FormulaC20H26F3N5O5
Molecular Weight473.45 g/mol
Exact Mass473.19
IUPAC Name(3aS,6aR)-1'-(2-methoxyacetyl)-2-methyl-5-pyrimidin-2-ylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1CCC2(CC1)[C@@H]1CN(c3ncccn3)C[C@@H]1C(=O)N2C.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N5O3.C2HF3O2/c1-21-16(25)13-10-23(17-19-6-3-7-20-17)11-14(13)18(21)4-8-22(9-5-18)15(24)12-26-2;3-2(4,5)1(6)7/h3,6-7,13-14H,4-5,8-12H2,1-2H3;(H,6,7)/t13-,14+;/m0./s1
InChIKeyKSFTXPJJZTXOBT-LMRHVHIWSA-N
XLogP0.64
TPSA116.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.45
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3aS,6aR)-2-methyl-1'-(2-methylpropanoyl)-5-pyrimidin-2-ylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one
CID 97439131
(3aS,6aR)-5-ethyl-1'-(2-methoxyacetyl)-2-(pyridin-3-ylmethyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one;2,2,2-trifluoroacetic acid
CID 171693621
2-methoxy-1-[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid
CID 171672878
(3aS,6aR)-1'-(4-fluorophenyl)sulfonyl-5-(2-methoxyethyl)-2-methylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid
CID 155858044
(3aR,6aS)-5-ethyl-1'-(2-methoxyacetyl)-2-(2-methoxyethyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one
CID 124831442
(3aS,6aR)-1'-(4-chlorobenzoyl)-2-methyl-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid
CID 172894487
(3aR,6aS)-5-(1-methylpyrazol-4-yl)-2-pyrimidin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 155841069
(3aS,6aR)-1'-(benzenesulfonyl)-2-methyl-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid
CID 155851689
(3aR,6aS)-2-methyl-1'-(2-phenylacetyl)-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one
CID 124808884
(3aR,6aS)-1'-(5-ethylpyrimidin-2-yl)-5-(2-methoxyethyl)-2-methylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one
CID 124809380
1-[3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-2-phenoxyethanone;2,2,2-trifluoroacetic acid
CID 155830450
5-phenyl-2-pyrimidin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 155829635

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-1'-(2-methoxyacetyl)-2-methyl-5-pyrimidin-2-ylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,6aR)-1'-(2-methoxyacetyl)-2-methyl-5-pyrimidin-2-ylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid (CID 171672921) is (3aS,6aR)-1'-(2-methoxyacetyl)-2-methyl-5-pyrimidin-2-ylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,6aR)-1'-(2-methoxyacetyl)-2-methyl-5-pyrimidin-2-ylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,6aR)-1'-(2-methoxyacetyl)-2-methyl-5-pyrimidin-2-ylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid is COCC(=O)N1CCC2(CC1)[C@@H]1CN(c3ncccn3)C[C@@H]1C(=O)N2C.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,6aR)-1'-(2-methoxyacetyl)-2-methyl-5-pyrimidin-2-ylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is KSFTXPJJZTXOBT-LMRHVHIWSA-N. The full InChI is InChI=1S/C18H25N5O3.C2HF3O2/c1-21-16(25)13-10-23(17-19-6-3-7-20-17)11-14(13)18(21)4-8-22(9-5-18)15(24)12-26-2;3-2(4,5)1(6)7/h3,6-7,13-14H,4-5,8-12H2,1-2H3;(H,6,7)/t13-,14+;/m0./s1.
What are the key properties of (3aS,6aR)-1'-(2-methoxyacetyl)-2-methyl-5-pyrimidin-2-ylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid?
(3aS,6aR)-1'-(2-methoxyacetyl)-2-methyl-5-pyrimidin-2-ylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 473.45 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-1'-(2-methoxyacetyl)-2-methyl-5-pyrimidin-2-ylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171672921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).