[(1R,2S,4R)-2-acetyloxy-4-methyl-4-[(2,2,2-trichloroacetyl)amino]cyclohexyl] acetate

C13H18Cl3NO5 — CID 11760551

IUPAC[(1R,2S,4R)-2-acetyloxy-4-methyl-4-[(2,2,2-trichloroacetyl)amino]cyclohexyl] acetate
SMILESCC(=O)O[C@H]1C[C@](C)(NC(=O)C(Cl)(Cl)Cl)CC[C@H]1OC(C)=O
InChIInChI=1S/C13H18Cl3NO5/c1-7(18)21-9-4-5-12(3,6-10(9)22-8(2)19)17-11(20)13(14,15)16/h9-10H,4-6H2,1-3H3,(H,17,20)/t9-,10+,12-/m1/s1
InChIKeyZNCYCGUZUONNDO-JFGNBEQYSA-N
MW374.65 g/mol
LogP2.28
Rot. Bonds3

About [(1R,2S,4R)-2-acetyloxy-4-methyl-4-[(2,2,2-trichloroacetyl)amino]cyclohexyl] acetate

[(1R,2S,4R)-2-acetyloxy-4-methyl-4-[(2,2,2-trichloroacetyl)amino]cyclohexyl] acetate (PubChem CID 11760551) has the molecular formula C13H18Cl3NO5 and a molecular weight of 374.65 g/mol. Its IUPAC name is [(1R,2S,4R)-2-acetyloxy-4-methyl-4-[(2,2,2-trichloroacetyl)amino]cyclohexyl] acetate.

Molecular Properties

Compound Name[(1R,2S,4R)-2-acetyloxy-4-methyl-4-[(2,2,2-trichloroacetyl)amino]cyclohexyl] acetate
PubChem CID11760551
Molecular FormulaC13H18Cl3NO5
Molecular Weight374.65 g/mol
Exact Mass373.03
IUPAC Name[(1R,2S,4R)-2-acetyloxy-4-methyl-4-[(2,2,2-trichloroacetyl)amino]cyclohexyl] acetate
SMILESCC(=O)O[C@H]1C[C@](C)(NC(=O)C(Cl)(Cl)Cl)CC[C@H]1OC(C)=O
InChIInChI=1S/C13H18Cl3NO5/c1-7(18)21-9-4-5-12(3,6-10(9)22-8(2)19)17-11(20)13(14,15)16/h9-10H,4-6H2,1-3H3,(H,17,20)/t9-,10+,12-/m1/s1
InChIKeyZNCYCGUZUONNDO-JFGNBEQYSA-N
XLogP2.28
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.65
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [(1R,2S,4R)-2-acetyloxy-4-methyl-4-[(2,2,2-trichloroacetyl)amino]cyclohexyl] acetate?
The IUPAC name of [(1R,2S,4R)-2-acetyloxy-4-methyl-4-[(2,2,2-trichloroacetyl)amino]cyclohexyl] acetate (CID 11760551) is [(1R,2S,4R)-2-acetyloxy-4-methyl-4-[(2,2,2-trichloroacetyl)amino]cyclohexyl] acetate.
What is the SMILES notation for [(1R,2S,4R)-2-acetyloxy-4-methyl-4-[(2,2,2-trichloroacetyl)amino]cyclohexyl] acetate?
The canonical SMILES for [(1R,2S,4R)-2-acetyloxy-4-methyl-4-[(2,2,2-trichloroacetyl)amino]cyclohexyl] acetate is CC(=O)O[C@H]1C[C@](C)(NC(=O)C(Cl)(Cl)Cl)CC[C@H]1OC(C)=O.
What is the InChIKey of [(1R,2S,4R)-2-acetyloxy-4-methyl-4-[(2,2,2-trichloroacetyl)amino]cyclohexyl] acetate?
The InChIKey is ZNCYCGUZUONNDO-JFGNBEQYSA-N. The full InChI is InChI=1S/C13H18Cl3NO5/c1-7(18)21-9-4-5-12(3,6-10(9)22-8(2)19)17-11(20)13(14,15)16/h9-10H,4-6H2,1-3H3,(H,17,20)/t9-,10+,12-/m1/s1.
What are the key properties of [(1R,2S,4R)-2-acetyloxy-4-methyl-4-[(2,2,2-trichloroacetyl)amino]cyclohexyl] acetate?
[(1R,2S,4R)-2-acetyloxy-4-methyl-4-[(2,2,2-trichloroacetyl)amino]cyclohexyl] acetate has a molecular weight of 374.65 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R)-2-acetyloxy-4-methyl-4-[(2,2,2-trichloroacetyl)amino]cyclohexyl] acetate is sourced from PubChem (CID 11760551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).