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

C11H17F3N2O2 — CID 103206356

IUPAC1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESO=C(CCOCC(F)(F)F)N1C[C@@H]2CCN[C@@H]2C1
InChIInChI=1S/C11H17F3N2O2/c12-11(13,14)7-18-4-2-10(17)16-5-8-1-3-15-9(8)6-16/h8-9,15H,1-7H2/t8-,9+/m0/s1
InChIKeySXVJZTILZCNIKJ-DTWKUNHWSA-N
MW266.26 g/mol
LogP0.78
Rot. Bonds4

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

1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one (PubChem CID 103206356) has the molecular formula C11H17F3N2O2 and a molecular weight of 266.26 g/mol. Its IUPAC name is 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
PubChem CID103206356
Molecular FormulaC11H17F3N2O2
Molecular Weight266.26 g/mol
Exact Mass266.12
IUPAC Name1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESO=C(CCOCC(F)(F)F)N1C[C@@H]2CCN[C@@H]2C1
InChIInChI=1S/C11H17F3N2O2/c12-11(13,14)7-18-4-2-10(17)16-5-8-1-3-15-9(8)6-16/h8-9,15H,1-7H2/t8-,9+/m0/s1
InChIKeySXVJZTILZCNIKJ-DTWKUNHWSA-N
XLogP0.78
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The IUPAC name of 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one (CID 103206356) is 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one.
What is the SMILES notation for 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The canonical SMILES for 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one is O=C(CCOCC(F)(F)F)N1C[C@@H]2CCN[C@@H]2C1.
What is the InChIKey of 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The InChIKey is SXVJZTILZCNIKJ-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H17F3N2O2/c12-11(13,14)7-18-4-2-10(17)16-5-8-1-3-15-9(8)6-16/h8-9,15H,1-7H2/t8-,9+/m0/s1.
What are the key properties of 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one has a molecular weight of 266.26 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one is sourced from PubChem (CID 103206356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).