2,2,2-trichloroethyl (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate

C9H13Cl3N2O2 — CID 172546516

IUPAC2,2,2-trichloroethyl (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESO=C(OCC(Cl)(Cl)Cl)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C9H13Cl3N2O2/c10-9(11,12)5-16-8(15)14-3-6-1-13-2-7(6)4-14/h6-7,13H,1-5H2/t6-,7+
InChIKeyQOECBVBLUAPLEC-KNVOCYPGSA-N
MW287.57 g/mol
LogP1.64
Rot. Bonds1

About 2,2,2-trichloroethyl (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate

2,2,2-trichloroethyl (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 172546516) has the molecular formula C9H13Cl3N2O2 and a molecular weight of 287.57 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID172546516
Molecular FormulaC9H13Cl3N2O2
Molecular Weight287.57 g/mol
Exact Mass286.00
IUPAC Name2,2,2-trichloroethyl (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESO=C(OCC(Cl)(Cl)Cl)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C9H13Cl3N2O2/c10-9(11,12)5-16-8(15)14-3-6-1-13-2-7(6)4-14/h6-7,13H,1-5H2/t6-,7+
InChIKeyQOECBVBLUAPLEC-KNVOCYPGSA-N
XLogP1.64
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.57
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate (CID 172546516) is 2,2,2-trichloroethyl (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate is O=C(OCC(Cl)(Cl)Cl)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of 2,2,2-trichloroethyl (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is QOECBVBLUAPLEC-KNVOCYPGSA-N. The full InChI is InChI=1S/C9H13Cl3N2O2/c10-9(11,12)5-16-8(15)14-3-6-1-13-2-7(6)4-14/h6-7,13H,1-5H2/t6-,7+.
What are the key properties of 2,2,2-trichloroethyl (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate?
2,2,2-trichloroethyl (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 287.57 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 172546516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).