1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone

C10H15F3N2O2 — CID 103209323

IUPAC1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
SMILESO=C(COCC(F)(F)F)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C10H15F3N2O2/c11-10(12,13)6-17-5-9(16)15-2-1-7-3-14-4-8(7)15/h7-8,14H,1-6H2/t7-,8+/m0/s1
InChIKeyNFKDOUYNUJEMKP-JGVFFNPUSA-N
MW252.24 g/mol
LogP0.39
Rot. Bonds3

About 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone

1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone (PubChem CID 103209323) has the molecular formula C10H15F3N2O2 and a molecular weight of 252.24 g/mol. Its IUPAC name is 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone.

Molecular Properties

Compound Name1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
PubChem CID103209323
Molecular FormulaC10H15F3N2O2
Molecular Weight252.24 g/mol
Exact Mass252.11
IUPAC Name1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
SMILESO=C(COCC(F)(F)F)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C10H15F3N2O2/c11-10(12,13)6-17-5-9(16)15-2-1-7-3-14-4-8(7)15/h7-8,14H,1-6H2/t7-,8+/m0/s1
InChIKeyNFKDOUYNUJEMKP-JGVFFNPUSA-N
XLogP0.39
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The IUPAC name of 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone (CID 103209323) is 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone.
What is the SMILES notation for 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The canonical SMILES for 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone is O=C(COCC(F)(F)F)N1CC[C@H]2CNC[C@H]21.
What is the InChIKey of 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The InChIKey is NFKDOUYNUJEMKP-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H15F3N2O2/c11-10(12,13)6-17-5-9(16)15-2-1-7-3-14-4-8(7)15/h7-8,14H,1-6H2/t7-,8+/m0/s1.
What are the key properties of 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone has a molecular weight of 252.24 g/mol, XLogP of 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone is sourced from PubChem (CID 103209323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).