(3R,6R,7aR)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;2,2,2-trifluoroacetic acid

C9H10F3N3O3S — CID 161006626

IUPAC(3R,6R,7aR)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#C[C@@H]1CS[C@@H]2C[C@@H](N)C(=O)N12.O=C(O)C(F)(F)F
InChIInChI=1S/C7H9N3OS.C2HF3O2/c8-2-4-3-12-6-1-5(9)7(11)10(4)6;3-2(4,5)1(6)7/h4-6H,1,3,9H2;(H,6,7)/t4-,5-,6-;/m1./s1
InChIKeyFMCNAQWGMKQCIL-RWOHWRPJSA-N
MW297.26 g/mol
LogP0.14
Rot. Bonds

About (3R,6R,7aR)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;2,2,2-trifluoroacetic acid

(3R,6R,7aR)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 161006626) has the molecular formula C9H10F3N3O3S and a molecular weight of 297.26 g/mol. Its IUPAC name is (3R,6R,7aR)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R,6R,7aR)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID161006626
Molecular FormulaC9H10F3N3O3S
Molecular Weight297.26 g/mol
Exact Mass297.04
IUPAC Name(3R,6R,7aR)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#C[C@@H]1CS[C@@H]2C[C@@H](N)C(=O)N12.O=C(O)C(F)(F)F
InChIInChI=1S/C7H9N3OS.C2HF3O2/c8-2-4-3-12-6-1-5(9)7(11)10(4)6;3-2(4,5)1(6)7/h4-6H,1,3,9H2;(H,6,7)/t4-,5-,6-;/m1./s1
InChIKeyFMCNAQWGMKQCIL-RWOHWRPJSA-N
XLogP0.14
TPSA107.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R,6R,7aR)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3R,6S,7aS)-6-amino-5-oxohexahydropyrrolo[2,1-b]thiazole-3-carbonitrile
CID 45273413
(3R,6R,7aS)-6-Amino-6-isobutyl-5-oxohexahydropyrrolo[2,1-b]thiazole-3-carbonitrile trifluoroacetate
CID 11245132
(3R,6R,7aS)-6-amino-5-oxohexahydropyrrolo[2,1-b]thiazole-3-carbonitrile hydrochloride
CID 11715518
6-Amino-5-oxohexahydropyrrolo[2,1-b]thiazole-3-carbonitrile trifluoroacetate
CID 22238407
6-(cyclopentylamino)-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 22238410
(3R,6R,7aS)-6-amino-5-oxohexahydropyrrolo[2,1-b]thiazole-3-carbonitrile trifluoroacetate
CID 67136333
(3R,6R,7aR)-6-amino-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 67136414
(3R,6R,7aS)-6-Cyclopentylamino-5-oxohexahydropyrrolo[2,1-b]thiazole-3-carbonitrile trifluoroacetate
CID 67138046
(3R,6R)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile
CID 11586586
[(3R,6R,7aS)-3-cyano-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamic acid
CID 21015083
6-Amino-5-oxo-hexahydro-pyrrolo[2,1-b]thiazole-3-carbonitrile
CID 21015116
(3-cyano-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl)carbamic acid
CID 22238413

Frequently Asked Questions

What is the IUPAC name of (3R,6R,7aR)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R,6R,7aR)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;2,2,2-trifluoroacetic acid (CID 161006626) is (3R,6R,7aR)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R,6R,7aR)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R,6R,7aR)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;2,2,2-trifluoroacetic acid is N#C[C@@H]1CS[C@@H]2C[C@@H](N)C(=O)N12.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,6R,7aR)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is FMCNAQWGMKQCIL-RWOHWRPJSA-N. The full InChI is InChI=1S/C7H9N3OS.C2HF3O2/c8-2-4-3-12-6-1-5(9)7(11)10(4)6;3-2(4,5)1(6)7/h4-6H,1,3,9H2;(H,6,7)/t4-,5-,6-;/m1./s1.
What are the key properties of (3R,6R,7aR)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;2,2,2-trifluoroacetic acid?
(3R,6R,7aR)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 297.26 g/mol, XLogP of 0.14, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,7aR)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161006626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).