(3R,4S)-1-(3,3,3-trichloropropyl)pyrrolidine-3,4-diol

C7H12Cl3NO2 — CID 130979374

IUPAC(3R,4S)-1-(3,3,3-trichloropropyl)pyrrolidine-3,4-diol
SMILESO[C@@H]1CN(CCC(Cl)(Cl)Cl)C[C@@H]1O
InChIInChI=1S/C7H12Cl3NO2/c8-7(9,10)1-2-11-3-5(12)6(13)4-11/h5-6,12-13H,1-4H2/t5-,6+
InChIKeyBUSFSCDVSDLBGJ-OLQVQODUSA-N
MW248.54 g/mol
LogP0.78
Rot. Bonds2

About (3R,4S)-1-(3,3,3-trichloropropyl)pyrrolidine-3,4-diol

(3R,4S)-1-(3,3,3-trichloropropyl)pyrrolidine-3,4-diol (PubChem CID 130979374) has the molecular formula C7H12Cl3NO2 and a molecular weight of 248.54 g/mol. Its IUPAC name is (3R,4S)-1-(3,3,3-trichloropropyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(3R,4S)-1-(3,3,3-trichloropropyl)pyrrolidine-3,4-diol
PubChem CID130979374
Molecular FormulaC7H12Cl3NO2
Molecular Weight248.54 g/mol
Exact Mass246.99
IUPAC Name(3R,4S)-1-(3,3,3-trichloropropyl)pyrrolidine-3,4-diol
SMILESO[C@@H]1CN(CCC(Cl)(Cl)Cl)C[C@@H]1O
InChIInChI=1S/C7H12Cl3NO2/c8-7(9,10)1-2-11-3-5(12)6(13)4-11/h5-6,12-13H,1-4H2/t5-,6+
InChIKeyBUSFSCDVSDLBGJ-OLQVQODUSA-N
XLogP0.78
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.54
LogP ≤ 50.78
H-Bond Donors ≤ 52
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 (3R,4S)-1-(3,3,3-trichloropropyl)pyrrolidine-3,4-diol?
The IUPAC name of (3R,4S)-1-(3,3,3-trichloropropyl)pyrrolidine-3,4-diol (CID 130979374) is (3R,4S)-1-(3,3,3-trichloropropyl)pyrrolidine-3,4-diol.
What is the SMILES notation for (3R,4S)-1-(3,3,3-trichloropropyl)pyrrolidine-3,4-diol?
The canonical SMILES for (3R,4S)-1-(3,3,3-trichloropropyl)pyrrolidine-3,4-diol is O[C@@H]1CN(CCC(Cl)(Cl)Cl)C[C@@H]1O.
What is the InChIKey of (3R,4S)-1-(3,3,3-trichloropropyl)pyrrolidine-3,4-diol?
The InChIKey is BUSFSCDVSDLBGJ-OLQVQODUSA-N. The full InChI is InChI=1S/C7H12Cl3NO2/c8-7(9,10)1-2-11-3-5(12)6(13)4-11/h5-6,12-13H,1-4H2/t5-,6+.
What are the key properties of (3R,4S)-1-(3,3,3-trichloropropyl)pyrrolidine-3,4-diol?
(3R,4S)-1-(3,3,3-trichloropropyl)pyrrolidine-3,4-diol has a molecular weight of 248.54 g/mol, XLogP of 0.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(3,3,3-trichloropropyl)pyrrolidine-3,4-diol is sourced from PubChem (CID 130979374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).