[(1R,4S,5S)-4-hydroxy-5-[(2,2,2-trichloroacetyl)amino]cyclopent-2-en-1-yl] acetate

C9H10Cl3NO4 — CID 25259237

IUPAC[(1R,4S,5S)-4-hydroxy-5-[(2,2,2-trichloroacetyl)amino]cyclopent-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@H](O)[C@@H]1NC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C9H10Cl3NO4/c1-4(14)17-6-3-2-5(15)7(6)13-8(16)9(10,11)12/h2-3,5-7,15H,1H3,(H,13,16)/t5-,6+,7-/m0/s1
InChIKeyVZKGTRFYTHNSMD-XVMARJQXSA-N
MW302.54 g/mol
LogP0.70
Rot. Bonds2

About [(1R,4S,5S)-4-hydroxy-5-[(2,2,2-trichloroacetyl)amino]cyclopent-2-en-1-yl] acetate

[(1R,4S,5S)-4-hydroxy-5-[(2,2,2-trichloroacetyl)amino]cyclopent-2-en-1-yl] acetate (PubChem CID 25259237) has the molecular formula C9H10Cl3NO4 and a molecular weight of 302.54 g/mol. Its IUPAC name is [(1R,4S,5S)-4-hydroxy-5-[(2,2,2-trichloroacetyl)amino]cyclopent-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,4S,5S)-4-hydroxy-5-[(2,2,2-trichloroacetyl)amino]cyclopent-2-en-1-yl] acetate
PubChem CID25259237
Molecular FormulaC9H10Cl3NO4
Molecular Weight302.54 g/mol
Exact Mass300.97
IUPAC Name[(1R,4S,5S)-4-hydroxy-5-[(2,2,2-trichloroacetyl)amino]cyclopent-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@H](O)[C@@H]1NC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C9H10Cl3NO4/c1-4(14)17-6-3-2-5(15)7(6)13-8(16)9(10,11)12/h2-3,5-7,15H,1H3,(H,13,16)/t5-,6+,7-/m0/s1
InChIKeyVZKGTRFYTHNSMD-XVMARJQXSA-N
XLogP0.70
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.54
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,4S,5S)-4-hydroxy-5-[(2,2,2-trichloroacetyl)amino]cyclopent-2-en-1-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,4S,5S)-5-acetamido-4-hydroxycyclopent-2-en-1-yl] acetate
CID 10631836
[(1S,4R,5S)-5-acetamido-4-hydroxycyclopent-2-en-1-yl] acetate
CID 10726662
[(E,2S,3R)-2-acetamido-1-hydroxyhex-4-en-3-yl] acetate
CID 59889487
[(E,2S,3R)-1-hydroxy-2-(propanoylamino)oct-4-en-3-yl] acetate
CID 90132723
[(2S,3R)-1-hydroxy-2-(propanoylamino)oct-4-en-3-yl] acetate
CID 123939513
[(1R,4S)-5-acetamido-4-acetyloxycyclopent-2-en-1-yl] acetate
CID 10705258
(5-Acetamido-4-hydroxycyclopent-2-en-1-yl) acetate
CID 85213122
(5-Acetamido-4-acetyloxycyclopent-2-en-1-yl) acetate
CID 85239451

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,5S)-4-hydroxy-5-[(2,2,2-trichloroacetyl)amino]cyclopent-2-en-1-yl] acetate?
The IUPAC name of [(1R,4S,5S)-4-hydroxy-5-[(2,2,2-trichloroacetyl)amino]cyclopent-2-en-1-yl] acetate (CID 25259237) is [(1R,4S,5S)-4-hydroxy-5-[(2,2,2-trichloroacetyl)amino]cyclopent-2-en-1-yl] acetate.
What is the SMILES notation for [(1R,4S,5S)-4-hydroxy-5-[(2,2,2-trichloroacetyl)amino]cyclopent-2-en-1-yl] acetate?
The canonical SMILES for [(1R,4S,5S)-4-hydroxy-5-[(2,2,2-trichloroacetyl)amino]cyclopent-2-en-1-yl] acetate is CC(=O)O[C@@H]1C=C[C@H](O)[C@@H]1NC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of [(1R,4S,5S)-4-hydroxy-5-[(2,2,2-trichloroacetyl)amino]cyclopent-2-en-1-yl] acetate?
The InChIKey is VZKGTRFYTHNSMD-XVMARJQXSA-N. The full InChI is InChI=1S/C9H10Cl3NO4/c1-4(14)17-6-3-2-5(15)7(6)13-8(16)9(10,11)12/h2-3,5-7,15H,1H3,(H,13,16)/t5-,6+,7-/m0/s1.
What are the key properties of [(1R,4S,5S)-4-hydroxy-5-[(2,2,2-trichloroacetyl)amino]cyclopent-2-en-1-yl] acetate?
[(1R,4S,5S)-4-hydroxy-5-[(2,2,2-trichloroacetyl)amino]cyclopent-2-en-1-yl] acetate has a molecular weight of 302.54 g/mol, XLogP of 0.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,5S)-4-hydroxy-5-[(2,2,2-trichloroacetyl)amino]cyclopent-2-en-1-yl] acetate is sourced from PubChem (CID 25259237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).