2,2,2-trichloroethyl 3-chloro-4-hydroxypyrrolidine-1-carboxylate

C7H9Cl4NO3 — CID 13192206

IUPAC2,2,2-trichloroethyl 3-chloro-4-hydroxypyrrolidine-1-carboxylate
SMILESO=C(OCC(Cl)(Cl)Cl)N1CC(O)C(Cl)C1
InChIInChI=1S/C7H9Cl4NO3/c8-4-1-12(2-5(4)13)6(14)15-3-7(9,10)11/h4-5,13H,1-3H2
InChIKeyJOKDNGUQAMHQNZ-UHFFFAOYSA-N
MW296.97 g/mol
LogP1.78
Rot. Bonds1

About 2,2,2-trichloroethyl 3-chloro-4-hydroxypyrrolidine-1-carboxylate

2,2,2-trichloroethyl 3-chloro-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 13192206) has the molecular formula C7H9Cl4NO3 and a molecular weight of 296.97 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 3-chloro-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 3-chloro-4-hydroxypyrrolidine-1-carboxylate
PubChem CID13192206
Molecular FormulaC7H9Cl4NO3
Molecular Weight296.97 g/mol
Exact Mass294.93
IUPAC Name2,2,2-trichloroethyl 3-chloro-4-hydroxypyrrolidine-1-carboxylate
SMILESO=C(OCC(Cl)(Cl)Cl)N1CC(O)C(Cl)C1
InChIInChI=1S/C7H9Cl4NO3/c8-4-1-12(2-5(4)13)6(14)15-3-7(9,10)11/h4-5,13H,1-3H2
InChIKeyJOKDNGUQAMHQNZ-UHFFFAOYSA-N
XLogP1.78
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.97
LogP ≤ 51.78
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 3-chloro-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl 3-chloro-4-hydroxypyrrolidine-1-carboxylate (CID 13192206) is 2,2,2-trichloroethyl 3-chloro-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl 3-chloro-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl 3-chloro-4-hydroxypyrrolidine-1-carboxylate is O=C(OCC(Cl)(Cl)Cl)N1CC(O)C(Cl)C1.
What is the InChIKey of 2,2,2-trichloroethyl 3-chloro-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is JOKDNGUQAMHQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9Cl4NO3/c8-4-1-12(2-5(4)13)6(14)15-3-7(9,10)11/h4-5,13H,1-3H2.
What are the key properties of 2,2,2-trichloroethyl 3-chloro-4-hydroxypyrrolidine-1-carboxylate?
2,2,2-trichloroethyl 3-chloro-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 296.97 g/mol, XLogP of 1.78, 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 3-chloro-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 13192206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).