(3aS,6aS)-5-(2-phenylbenzoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid;2,2,2-trifluoroacetic acid

C22H21F3N2O5 — CID 127021384

IUPAC(3aS,6aS)-5-(2-phenylbenzoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccccc1-c1ccccc1)N1C[C@@H]2CNC[C@]2(C(=O)O)C1
InChIInChI=1S/C20H20N2O3.C2HF3O2/c23-18(22-11-15-10-21-12-20(15,13-22)19(24)25)17-9-5-4-8-16(17)14-6-2-1-3-7-14;3-2(4,5)1(6)7/h1-9,15,21H,10-13H2,(H,24,25);(H,6,7)/t15-,20-;/m0./s1
InChIKeySOUXCKVHONBPCH-QNNMEKCMSA-N
MW450.41 g/mol
LogP2.73
Rot. Bonds3

About (3aS,6aS)-5-(2-phenylbenzoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid;2,2,2-trifluoroacetic acid

(3aS,6aS)-5-(2-phenylbenzoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 127021384) has the molecular formula C22H21F3N2O5 and a molecular weight of 450.41 g/mol. Its IUPAC name is (3aS,6aS)-5-(2-phenylbenzoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-(2-phenylbenzoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID127021384
Molecular FormulaC22H21F3N2O5
Molecular Weight450.41 g/mol
Exact Mass450.14
IUPAC Name(3aS,6aS)-5-(2-phenylbenzoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccccc1-c1ccccc1)N1C[C@@H]2CNC[C@]2(C(=O)O)C1
InChIInChI=1S/C20H20N2O3.C2HF3O2/c23-18(22-11-15-10-21-12-20(15,13-22)19(24)25)17-9-5-4-8-16(17)14-6-2-1-3-7-14;3-2(4,5)1(6)7/h1-9,15,21H,10-13H2,(H,24,25);(H,6,7)/t15-,20-;/m0./s1
InChIKeySOUXCKVHONBPCH-QNNMEKCMSA-N
XLogP2.73
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.41
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(2-phenylbenzoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,6aS)-5-(2-phenylbenzoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid;2,2,2-trifluoroacetic acid (CID 127021384) is (3aS,6aS)-5-(2-phenylbenzoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,6aS)-5-(2-phenylbenzoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,6aS)-5-(2-phenylbenzoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccccc1-c1ccccc1)N1C[C@@H]2CNC[C@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aS)-5-(2-phenylbenzoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is SOUXCKVHONBPCH-QNNMEKCMSA-N. The full InChI is InChI=1S/C20H20N2O3.C2HF3O2/c23-18(22-11-15-10-21-12-20(15,13-22)19(24)25)17-9-5-4-8-16(17)14-6-2-1-3-7-14;3-2(4,5)1(6)7/h1-9,15,21H,10-13H2,(H,24,25);(H,6,7)/t15-,20-;/m0./s1.
What are the key properties of (3aS,6aS)-5-(2-phenylbenzoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid;2,2,2-trifluoroacetic acid?
(3aS,6aS)-5-(2-phenylbenzoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 450.41 g/mol, XLogP of 2.73, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(2-phenylbenzoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).