(3aR,4R,8aR,8bR)-4-methylsulfanyl-2-phenyl-4-(trifluoromethyl)-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-1,3-dione

C17H17F3N2O2S — CID 101179215

IUPAC(3aR,4R,8aR,8bR)-4-methylsulfanyl-2-phenyl-4-(trifluoromethyl)-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-1,3-dione
SMILESCS[C@@]1(C(F)(F)F)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@H]2CCCN21
InChIInChI=1S/C17H17F3N2O2S/c1-25-16(17(18,19)20)13-12(11-8-5-9-21(11)16)14(23)22(15(13)24)10-6-3-2-4-7-10/h2-4,6-7,11-13H,5,8-9H2,1H3/t11-,12+,13-,16-/m1/s1
InChIKeyNBHPVXHAYAZVFA-OQMKEHIESA-N
MW370.40 g/mol
LogP2.89
Rot. Bonds2

About (3aR,4R,8aR,8bR)-4-methylsulfanyl-2-phenyl-4-(trifluoromethyl)-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-1,3-dione

(3aR,4R,8aR,8bR)-4-methylsulfanyl-2-phenyl-4-(trifluoromethyl)-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-1,3-dione (PubChem CID 101179215) has the molecular formula C17H17F3N2O2S and a molecular weight of 370.40 g/mol. Its IUPAC name is (3aR,4R,8aR,8bR)-4-methylsulfanyl-2-phenyl-4-(trifluoromethyl)-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-1,3-dione.

Molecular Properties

Compound Name(3aR,4R,8aR,8bR)-4-methylsulfanyl-2-phenyl-4-(trifluoromethyl)-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-1,3-dione
PubChem CID101179215
Molecular FormulaC17H17F3N2O2S
Molecular Weight370.40 g/mol
Exact Mass370.10
IUPAC Name(3aR,4R,8aR,8bR)-4-methylsulfanyl-2-phenyl-4-(trifluoromethyl)-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-1,3-dione
SMILESCS[C@@]1(C(F)(F)F)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@H]2CCCN21
InChIInChI=1S/C17H17F3N2O2S/c1-25-16(17(18,19)20)13-12(11-8-5-9-21(11)16)14(23)22(15(13)24)10-6-3-2-4-7-10/h2-4,6-7,11-13H,5,8-9H2,1H3/t11-,12+,13-,16-/m1/s1
InChIKeyNBHPVXHAYAZVFA-OQMKEHIESA-N
XLogP2.89
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3aR,4R,8aR,8bR)-4-methylsulfanyl-2-phenyl-4-(trifluoromethyl)-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,8aR,8bR)-4-methylsulfanyl-2-phenyl-4-(trifluoromethyl)-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-1,3-dione?
The IUPAC name of (3aR,4R,8aR,8bR)-4-methylsulfanyl-2-phenyl-4-(trifluoromethyl)-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-1,3-dione (CID 101179215) is (3aR,4R,8aR,8bR)-4-methylsulfanyl-2-phenyl-4-(trifluoromethyl)-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-1,3-dione.
What is the SMILES notation for (3aR,4R,8aR,8bR)-4-methylsulfanyl-2-phenyl-4-(trifluoromethyl)-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-1,3-dione?
The canonical SMILES for (3aR,4R,8aR,8bR)-4-methylsulfanyl-2-phenyl-4-(trifluoromethyl)-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-1,3-dione is CS[C@@]1(C(F)(F)F)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@H]2CCCN21.
What is the InChIKey of (3aR,4R,8aR,8bR)-4-methylsulfanyl-2-phenyl-4-(trifluoromethyl)-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-1,3-dione?
The InChIKey is NBHPVXHAYAZVFA-OQMKEHIESA-N. The full InChI is InChI=1S/C17H17F3N2O2S/c1-25-16(17(18,19)20)13-12(11-8-5-9-21(11)16)14(23)22(15(13)24)10-6-3-2-4-7-10/h2-4,6-7,11-13H,5,8-9H2,1H3/t11-,12+,13-,16-/m1/s1.
What are the key properties of (3aR,4R,8aR,8bR)-4-methylsulfanyl-2-phenyl-4-(trifluoromethyl)-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-1,3-dione?
(3aR,4R,8aR,8bR)-4-methylsulfanyl-2-phenyl-4-(trifluoromethyl)-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-1,3-dione has a molecular weight of 370.40 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,8aR,8bR)-4-methylsulfanyl-2-phenyl-4-(trifluoromethyl)-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-1,3-dione is sourced from PubChem (CID 101179215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).