(3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid

C13H16F3N3O3S — CID 155843620

IUPAC(3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2C(=O)C[C@H]3NCC[C@@H]32)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H15N3OS.C2HF3O2/c1-7-13-8(6-16-7)5-14-10-2-3-12-9(10)4-11(14)15;3-2(4,5)1(6)7/h6,9-10,12H,2-5H2,1H3;(H,6,7)/t9-,10+;/m1./s1
InChIKeyLNUQLWLUJZREOZ-UXQCFNEQSA-N
MW351.35 g/mol
LogP1.55
Rot. Bonds2

About (3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid

(3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid (PubChem CID 155843620) has the molecular formula C13H16F3N3O3S and a molecular weight of 351.35 g/mol. Its IUPAC name is (3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
PubChem CID155843620
Molecular FormulaC13H16F3N3O3S
Molecular Weight351.35 g/mol
Exact Mass351.09
IUPAC Name(3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2C(=O)C[C@H]3NCC[C@@H]32)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H15N3OS.C2HF3O2/c1-7-13-8(6-16-7)5-14-10-2-3-12-9(10)4-11(14)15;3-2(4,5)1(6)7/h6,9-10,12H,2-5H2,1H3;(H,6,7)/t9-,10+;/m1./s1
InChIKeyLNUQLWLUJZREOZ-UXQCFNEQSA-N
XLogP1.55
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3aR,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155845426
(3aR,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxolan-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 127023846
1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyridin-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155854931
N-cyclopropyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid
CID 155851498
2,7-bis[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155847202
(3aR,6aS)-1-benzyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97458755
(3aR,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(pyridine-4-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 124806845
1,4-dimethyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;tris(2,2,2-trifluoroacetic acid)
CID 118747161
1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155834789
2-methyl-4-[[2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
CID 155845880
2-[(3aS,6aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid)
CID 127023744
1-(3-methyl-1,2-oxazole-4-carbonyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 134078163

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid (CID 155843620) is (3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid is Cc1nc(CN2C(=O)C[C@H]3NCC[C@@H]32)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is LNUQLWLUJZREOZ-UXQCFNEQSA-N. The full InChI is InChI=1S/C11H15N3OS.C2HF3O2/c1-7-13-8(6-16-7)5-14-10-2-3-12-9(10)4-11(14)15;3-2(4,5)1(6)7/h6,9-10,12H,2-5H2,1H3;(H,6,7)/t9-,10+;/m1./s1.
What are the key properties of (3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid?
(3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 351.35 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155843620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).