2,2,2-trichloroethyl (3S)-2-oxo-5-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidine-1-sulfonate

C16H24Cl3NO6S — CID 58298529

IUPAC2,2,2-trichloroethyl (3S)-2-oxo-5-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidine-1-sulfonate
SMILESCC(C)[C@@H]1C[C@@H](C2C[C@@H](C(C)C)C(=O)N2S(=O)(=O)OCC(Cl)(Cl)Cl)OC1=O
InChIInChI=1S/C16H24Cl3NO6S/c1-8(2)10-5-12(13-6-11(9(3)4)15(22)26-13)20(14(10)21)27(23,24)25-7-16(17,18)19/h8-13H,5-7H2,1-4H3/t10-,11-,12?,13-/m0/s1
InChIKeyDDJGDJVXHMOHBM-XYIZDEMUSA-N
MW464.80 g/mol
LogP3.08
Rot. Bonds6

About 2,2,2-trichloroethyl (3S)-2-oxo-5-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidine-1-sulfonate

2,2,2-trichloroethyl (3S)-2-oxo-5-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidine-1-sulfonate (PubChem CID 58298529) has the molecular formula C16H24Cl3NO6S and a molecular weight of 464.80 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (3S)-2-oxo-5-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidine-1-sulfonate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (3S)-2-oxo-5-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidine-1-sulfonate
PubChem CID58298529
Molecular FormulaC16H24Cl3NO6S
Molecular Weight464.80 g/mol
Exact Mass463.04
IUPAC Name2,2,2-trichloroethyl (3S)-2-oxo-5-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidine-1-sulfonate
SMILESCC(C)[C@@H]1C[C@@H](C2C[C@@H](C(C)C)C(=O)N2S(=O)(=O)OCC(Cl)(Cl)Cl)OC1=O
InChIInChI=1S/C16H24Cl3NO6S/c1-8(2)10-5-12(13-6-11(9(3)4)15(22)26-13)20(14(10)21)27(23,24)25-7-16(17,18)19/h8-13H,5-7H2,1-4H3/t10-,11-,12?,13-/m0/s1
InChIKeyDDJGDJVXHMOHBM-XYIZDEMUSA-N
XLogP3.08
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.80
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,2,2-trichloroethyl (3S)-2-oxo-5-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidine-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (3S)-2-oxo-5-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidine-1-sulfonate?
The IUPAC name of 2,2,2-trichloroethyl (3S)-2-oxo-5-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidine-1-sulfonate (CID 58298529) is 2,2,2-trichloroethyl (3S)-2-oxo-5-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidine-1-sulfonate.
What is the SMILES notation for 2,2,2-trichloroethyl (3S)-2-oxo-5-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidine-1-sulfonate?
The canonical SMILES for 2,2,2-trichloroethyl (3S)-2-oxo-5-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidine-1-sulfonate is CC(C)[C@@H]1C[C@@H](C2C[C@@H](C(C)C)C(=O)N2S(=O)(=O)OCC(Cl)(Cl)Cl)OC1=O.
What is the InChIKey of 2,2,2-trichloroethyl (3S)-2-oxo-5-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidine-1-sulfonate?
The InChIKey is DDJGDJVXHMOHBM-XYIZDEMUSA-N. The full InChI is InChI=1S/C16H24Cl3NO6S/c1-8(2)10-5-12(13-6-11(9(3)4)15(22)26-13)20(14(10)21)27(23,24)25-7-16(17,18)19/h8-13H,5-7H2,1-4H3/t10-,11-,12?,13-/m0/s1.
What are the key properties of 2,2,2-trichloroethyl (3S)-2-oxo-5-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidine-1-sulfonate?
2,2,2-trichloroethyl (3S)-2-oxo-5-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidine-1-sulfonate has a molecular weight of 464.80 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl (3S)-2-oxo-5-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidine-1-sulfonate is sourced from PubChem (CID 58298529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).