(3aS,6aR)-4-(2-methylpropyl)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

C19H26F6N2O4S — CID 155829548

IUPAC(3aS,6aR)-4-(2-methylpropyl)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)CN1CC[C@@H]2[C@@H]1CCN2Cc1ccsc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N2S.2C2HF3O2/c1-12(2)9-16-6-3-15-14(16)4-7-17(15)10-13-5-8-18-11-13;2*3-2(4,5)1(6)7/h5,8,11-12,14-15H,3-4,6-7,9-10H2,1-2H3;2*(H,6,7)/t14-,15+;;/m0../s1
InChIKeyKRXYGWBZMBTJND-FZMMWMHASA-N
MW492.48 g/mol
LogP4.32
Rot. Bonds4

About (3aS,6aR)-4-(2-methylpropyl)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

(3aS,6aR)-4-(2-methylpropyl)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155829548) has the molecular formula C19H26F6N2O4S and a molecular weight of 492.48 g/mol. Its IUPAC name is (3aS,6aR)-4-(2-methylpropyl)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3aS,6aR)-4-(2-methylpropyl)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155829548
Molecular FormulaC19H26F6N2O4S
Molecular Weight492.48 g/mol
Exact Mass492.15
IUPAC Name(3aS,6aR)-4-(2-methylpropyl)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)CN1CC[C@@H]2[C@@H]1CCN2Cc1ccsc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N2S.2C2HF3O2/c1-12(2)9-16-6-3-15-14(16)4-7-17(15)10-13-5-8-18-11-13;2*3-2(4,5)1(6)7/h5,8,11-12,14-15H,3-4,6-7,9-10H2,1-2H3;2*(H,6,7)/t14-,15+;;/m0../s1
InChIKeyKRXYGWBZMBTJND-FZMMWMHASA-N
XLogP4.32
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.48
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aS,6aR)-4-(2-methylpropyl)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-4-(2-methylpropyl)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3aS,6aR)-4-(2-methylpropyl)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 155829548) is (3aS,6aR)-4-(2-methylpropyl)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3aS,6aR)-4-(2-methylpropyl)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3aS,6aR)-4-(2-methylpropyl)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is CC(C)CN1CC[C@@H]2[C@@H]1CCN2Cc1ccsc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,6aR)-4-(2-methylpropyl)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KRXYGWBZMBTJND-FZMMWMHASA-N. The full InChI is InChI=1S/C15H24N2S.2C2HF3O2/c1-12(2)9-16-6-3-15-14(16)4-7-17(15)10-13-5-8-18-11-13;2*3-2(4,5)1(6)7/h5,8,11-12,14-15H,3-4,6-7,9-10H2,1-2H3;2*(H,6,7)/t14-,15+;;/m0../s1.
What are the key properties of (3aS,6aR)-4-(2-methylpropyl)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
(3aS,6aR)-4-(2-methylpropyl)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 492.48 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-4-(2-methylpropyl)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155829548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).