(3R,6R,7aS)-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

C13H18F3N3O3S — CID 11245132

IUPAC(3R,6R,7aS)-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
SMILESCC(C)C[C@@]1(N)C[C@@H]2SC[C@@H](C#N)N2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C11H17N3OS.C2HF3O2/c1-7(2)3-11(13)4-9-14(10(11)15)8(5-12)6-16-9;3-2(4,5)1(6)7/h7-9H,3-4,6,13H2,1-2H3;(H,6,7)/t8-,9+,11-;/m1./s1
InChIKeyDHUPXAUKPNMPPK-GITWGATASA-N
MW353.37 g/mol
LogP1.56
Rot. Bonds2

About (3R,6R,7aS)-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

(3R,6R,7aS)-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 (PubChem CID 11245132) has the molecular formula C13H18F3N3O3S and a molecular weight of 353.37 g/mol. Its IUPAC name is (3R,6R,7aS)-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.

Molecular Properties

Compound Name(3R,6R,7aS)-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
PubChem CID11245132
Molecular FormulaC13H18F3N3O3S
Molecular Weight353.37 g/mol
Exact Mass353.10
IUPAC Name(3R,6R,7aS)-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
SMILESCC(C)C[C@@]1(N)C[C@@H]2SC[C@@H](C#N)N2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C11H17N3OS.C2HF3O2/c1-7(2)3-11(13)4-9-14(10(11)15)8(5-12)6-16-9;3-2(4,5)1(6)7/h7-9H,3-4,6,13H2,1-2H3;(H,6,7)/t8-,9+,11-;/m1./s1
InChIKeyDHUPXAUKPNMPPK-GITWGATASA-N
XLogP1.56
TPSA107.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R,6R,7aS)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6R,7aS)-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?
The IUPAC name of (3R,6R,7aS)-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 11245132) is (3R,6R,7aS)-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.
What is the SMILES notation for (3R,6R,7aS)-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?
The canonical SMILES for (3R,6R,7aS)-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 is CC(C)C[C@@]1(N)C[C@@H]2SC[C@@H](C#N)N2C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,6R,7aS)-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?
The InChIKey is DHUPXAUKPNMPPK-GITWGATASA-N. The full InChI is InChI=1S/C11H17N3OS.C2HF3O2/c1-7(2)3-11(13)4-9-14(10(11)15)8(5-12)6-16-9;3-2(4,5)1(6)7/h7-9H,3-4,6,13H2,1-2H3;(H,6,7)/t8-,9+,11-;/m1./s1.
What are the key properties of (3R,6R,7aS)-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?
(3R,6R,7aS)-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 has a molecular weight of 353.37 g/mol, XLogP of 1.56, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,7aS)-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 is sourced from PubChem (CID 11245132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).