1-[(3aR,6aR)-1-[(1R)-1-phenylethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-2,2,2-trifluoroethanone

C16H19F3N2O — CID 87137954

IUPAC1-[(3aR,6aR)-1-[(1R)-1-phenylethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-2,2,2-trifluoroethanone
SMILESC[C@H](c1ccccc1)N1CC[C@@H]2CN(C(=O)C(F)(F)F)C[C@@H]21
InChIInChI=1S/C16H19F3N2O/c1-11(12-5-3-2-4-6-12)21-8-7-13-9-20(10-14(13)21)15(22)16(17,18)19/h2-6,11,13-14H,7-10H2,1H3/t11-,13-,14+/m1/s1
InChIKeyJNEJHGZIUNFUBG-BNOWGMLFSA-N
MW312.33 g/mol
LogP2.84
Rot. Bonds2

About 1-[(3aR,6aR)-1-[(1R)-1-phenylethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-2,2,2-trifluoroethanone

1-[(3aR,6aR)-1-[(1R)-1-phenylethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-2,2,2-trifluoroethanone (PubChem CID 87137954) has the molecular formula C16H19F3N2O and a molecular weight of 312.33 g/mol. Its IUPAC name is 1-[(3aR,6aR)-1-[(1R)-1-phenylethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(3aR,6aR)-1-[(1R)-1-phenylethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-2,2,2-trifluoroethanone
PubChem CID87137954
Molecular FormulaC16H19F3N2O
Molecular Weight312.33 g/mol
Exact Mass312.14
IUPAC Name1-[(3aR,6aR)-1-[(1R)-1-phenylethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-2,2,2-trifluoroethanone
SMILESC[C@H](c1ccccc1)N1CC[C@@H]2CN(C(=O)C(F)(F)F)C[C@@H]21
InChIInChI=1S/C16H19F3N2O/c1-11(12-5-3-2-4-6-12)21-8-7-13-9-20(10-14(13)21)15(22)16(17,18)19/h2-6,11,13-14H,7-10H2,1H3/t11-,13-,14+/m1/s1
InChIKeyJNEJHGZIUNFUBG-BNOWGMLFSA-N
XLogP2.84
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(3aR,6aR)-1-[(1R)-1-phenylethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-2,2,2-trifluoroethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aR)-1-[(1R)-1-phenylethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(3aR,6aR)-1-[(1R)-1-phenylethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-2,2,2-trifluoroethanone (CID 87137954) is 1-[(3aR,6aR)-1-[(1R)-1-phenylethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(3aR,6aR)-1-[(1R)-1-phenylethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(3aR,6aR)-1-[(1R)-1-phenylethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-2,2,2-trifluoroethanone is C[C@H](c1ccccc1)N1CC[C@@H]2CN(C(=O)C(F)(F)F)C[C@@H]21.
What is the InChIKey of 1-[(3aR,6aR)-1-[(1R)-1-phenylethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-2,2,2-trifluoroethanone?
The InChIKey is JNEJHGZIUNFUBG-BNOWGMLFSA-N. The full InChI is InChI=1S/C16H19F3N2O/c1-11(12-5-3-2-4-6-12)21-8-7-13-9-20(10-14(13)21)15(22)16(17,18)19/h2-6,11,13-14H,7-10H2,1H3/t11-,13-,14+/m1/s1.
What are the key properties of 1-[(3aR,6aR)-1-[(1R)-1-phenylethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-2,2,2-trifluoroethanone?
1-[(3aR,6aR)-1-[(1R)-1-phenylethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-2,2,2-trifluoroethanone has a molecular weight of 312.33 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aR)-1-[(1R)-1-phenylethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 87137954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).