(3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxolane-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid

C18H22F3N3O5S — CID 155854347

IUPAC(3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxolane-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2C[C@@H]3CN(C(=O)C4CCOC4)C[C@@H]3C2=O)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N3O3S.C2HF3O2/c1-10-17-13(9-23-10)6-18-4-12-5-19(7-14(12)16(18)21)15(20)11-2-3-22-8-11;3-2(4,5)1(6)7/h9,11-12,14H,2-8H2,1H3;(H,6,7)/t11?,12-,14+;/m1./s1
InChIKeySOXIIQYQCWZGDB-AGZSBWMOSA-N
MW449.45 g/mol
LogP1.54
Rot. Bonds3

About (3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxolane-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid

(3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxolane-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (PubChem CID 155854347) has the molecular formula C18H22F3N3O5S and a molecular weight of 449.45 g/mol. Its IUPAC name is (3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxolane-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxolane-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
PubChem CID155854347
Molecular FormulaC18H22F3N3O5S
Molecular Weight449.45 g/mol
Exact Mass449.12
IUPAC Name(3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxolane-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2C[C@@H]3CN(C(=O)C4CCOC4)C[C@@H]3C2=O)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N3O3S.C2HF3O2/c1-10-17-13(9-23-10)6-18-4-12-5-19(7-14(12)16(18)21)15(20)11-2-3-22-8-11;3-2(4,5)1(6)7/h9,11-12,14H,2-8H2,1H3;(H,6,7)/t11?,12-,14+;/m1./s1
InChIKeySOXIIQYQCWZGDB-AGZSBWMOSA-N
XLogP1.54
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxolane-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(3,3,3-trifluoropropanoyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97401823
(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
CID 127023847
(3aR,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxan-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 127021435
(3aR,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxolan-3-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 127021579
(3aR,6aS)-2-(cyclopropanecarbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127022988
(3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxan-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 127023112
(3aR,6aR)-2-(2-methoxyacetyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127023710
(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
(3aR,6aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(2R)-oxolane-2-carbonyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127023889
1-[(3aR,6aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carbonyl]cyclopropane-1-carbonitrile;2,2,2-trifluoroacetic acid
CID 127023891
N-[[(3aR,6aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-2-methylpropanamide;2,2,2-trifluoroacetic acid
CID 155830228
(3aR,6aR)-N-(2-methoxyethyl)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid
CID 155831613

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxolane-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxolane-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (CID 155854347) is (3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxolane-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxolane-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxolane-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is Cc1nc(CN2C[C@@H]3CN(C(=O)C4CCOC4)C[C@@H]3C2=O)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxolane-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is SOXIIQYQCWZGDB-AGZSBWMOSA-N. The full InChI is InChI=1S/C16H21N3O3S.C2HF3O2/c1-10-17-13(9-23-10)6-18-4-12-5-19(7-14(12)16(18)21)15(20)11-2-3-22-8-11;3-2(4,5)1(6)7/h9,11-12,14H,2-8H2,1H3;(H,6,7)/t11?,12-,14+;/m1./s1.
What are the key properties of (3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxolane-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
(3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxolane-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 449.45 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxolane-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155854347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).