(2S)-4,4,4-trichloro-2-[(2R)-oxiran-2-yl]butanoic acid

C6H7Cl3O3 — CID 57179579

IUPAC(2S)-4,4,4-trichloro-2-[(2R)-oxiran-2-yl]butanoic acid
SMILESO=C(O)C(CC(Cl)(Cl)Cl)[C@@H]1CO1
InChIInChI=1S/C6H7Cl3O3/c7-6(8,9)1-3(5(10)11)4-2-12-4/h3-4H,1-2H2,(H,10,11)/t3?,4-/m0/s1
InChIKeyBWKQDLNIRMTJHL-BKLSDQPFSA-N
MW233.48 g/mol
LogP1.85
Rot. Bonds3

About (2S)-4,4,4-trichloro-2-[(2R)-oxiran-2-yl]butanoic acid

(2S)-4,4,4-trichloro-2-[(2R)-oxiran-2-yl]butanoic acid (PubChem CID 57179579) has the molecular formula C6H7Cl3O3 and a molecular weight of 233.48 g/mol. Its IUPAC name is (2S)-4,4,4-trichloro-2-[(2R)-oxiran-2-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-4,4,4-trichloro-2-[(2R)-oxiran-2-yl]butanoic acid
PubChem CID57179579
Molecular FormulaC6H7Cl3O3
Molecular Weight233.48 g/mol
Exact Mass231.95
IUPAC Name(2S)-4,4,4-trichloro-2-[(2R)-oxiran-2-yl]butanoic acid
SMILESO=C(O)C(CC(Cl)(Cl)Cl)[C@@H]1CO1
InChIInChI=1S/C6H7Cl3O3/c7-6(8,9)1-3(5(10)11)4-2-12-4/h3-4H,1-2H2,(H,10,11)/t3?,4-/m0/s1
InChIKeyBWKQDLNIRMTJHL-BKLSDQPFSA-N
XLogP1.85
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.48
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4,4,4-trichloro-2-[(2R)-oxiran-2-yl]butanoic acid?
The IUPAC name of (2S)-4,4,4-trichloro-2-[(2R)-oxiran-2-yl]butanoic acid (CID 57179579) is (2S)-4,4,4-trichloro-2-[(2R)-oxiran-2-yl]butanoic acid.
What is the SMILES notation for (2S)-4,4,4-trichloro-2-[(2R)-oxiran-2-yl]butanoic acid?
The canonical SMILES for (2S)-4,4,4-trichloro-2-[(2R)-oxiran-2-yl]butanoic acid is O=C(O)C(CC(Cl)(Cl)Cl)[C@@H]1CO1.
What is the InChIKey of (2S)-4,4,4-trichloro-2-[(2R)-oxiran-2-yl]butanoic acid?
The InChIKey is BWKQDLNIRMTJHL-BKLSDQPFSA-N. The full InChI is InChI=1S/C6H7Cl3O3/c7-6(8,9)1-3(5(10)11)4-2-12-4/h3-4H,1-2H2,(H,10,11)/t3?,4-/m0/s1.
What are the key properties of (2S)-4,4,4-trichloro-2-[(2R)-oxiran-2-yl]butanoic acid?
(2S)-4,4,4-trichloro-2-[(2R)-oxiran-2-yl]butanoic acid has a molecular weight of 233.48 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4,4-trichloro-2-[(2R)-oxiran-2-yl]butanoic acid is sourced from PubChem (CID 57179579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).