[(1S)-1-acetamido-2,2,2-trichloroethyl]-[[(2R)-oxolan-2-yl]methyl]azanium

C9H16Cl3N2O2+ — CID 7322615

IUPAC[(1S)-1-acetamido-2,2,2-trichloroethyl]-[[(2R)-oxolan-2-yl]methyl]azanium
SMILESCC(=O)N[C@@H]([NH2+]C[C@H]1CCCO1)C(Cl)(Cl)Cl
InChIInChI=1S/C9H15Cl3N2O2/c1-6(15)14-8(9(10,11)12)13-5-7-3-2-4-16-7/h7-8,13H,2-5H2,1H3,(H,14,15)/p+1/t7-,8-/m1/s1
InChIKeyMNIUCNWXARYSQW-HTQZYQBOSA-O
MW290.60 g/mol
LogP0.56
Rot. Bonds4

About [(1S)-1-acetamido-2,2,2-trichloroethyl]-[[(2R)-oxolan-2-yl]methyl]azanium

[(1S)-1-acetamido-2,2,2-trichloroethyl]-[[(2R)-oxolan-2-yl]methyl]azanium (PubChem CID 7322615) has the molecular formula C9H16Cl3N2O2+ and a molecular weight of 290.60 g/mol. Its IUPAC name is [(1S)-1-acetamido-2,2,2-trichloroethyl]-[[(2R)-oxolan-2-yl]methyl]azanium.

Molecular Properties

Compound Name[(1S)-1-acetamido-2,2,2-trichloroethyl]-[[(2R)-oxolan-2-yl]methyl]azanium
PubChem CID7322615
Molecular FormulaC9H16Cl3N2O2+
Molecular Weight290.60 g/mol
Exact Mass289.03
IUPAC Name[(1S)-1-acetamido-2,2,2-trichloroethyl]-[[(2R)-oxolan-2-yl]methyl]azanium
SMILESCC(=O)N[C@@H]([NH2+]C[C@H]1CCCO1)C(Cl)(Cl)Cl
InChIInChI=1S/C9H15Cl3N2O2/c1-6(15)14-8(9(10,11)12)13-5-7-3-2-4-16-7/h7-8,13H,2-5H2,1H3,(H,14,15)/p+1/t7-,8-/m1/s1
InChIKeyMNIUCNWXARYSQW-HTQZYQBOSA-O
XLogP0.56
TPSA54.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.60
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-acetamido-2,2,2-trichloroethyl]-[[(2R)-oxolan-2-yl]methyl]azanium?
The IUPAC name of [(1S)-1-acetamido-2,2,2-trichloroethyl]-[[(2R)-oxolan-2-yl]methyl]azanium (CID 7322615) is [(1S)-1-acetamido-2,2,2-trichloroethyl]-[[(2R)-oxolan-2-yl]methyl]azanium.
What is the SMILES notation for [(1S)-1-acetamido-2,2,2-trichloroethyl]-[[(2R)-oxolan-2-yl]methyl]azanium?
The canonical SMILES for [(1S)-1-acetamido-2,2,2-trichloroethyl]-[[(2R)-oxolan-2-yl]methyl]azanium is CC(=O)N[C@@H]([NH2+]C[C@H]1CCCO1)C(Cl)(Cl)Cl.
What is the InChIKey of [(1S)-1-acetamido-2,2,2-trichloroethyl]-[[(2R)-oxolan-2-yl]methyl]azanium?
The InChIKey is MNIUCNWXARYSQW-HTQZYQBOSA-O. The full InChI is InChI=1S/C9H15Cl3N2O2/c1-6(15)14-8(9(10,11)12)13-5-7-3-2-4-16-7/h7-8,13H,2-5H2,1H3,(H,14,15)/p+1/t7-,8-/m1/s1.
What are the key properties of [(1S)-1-acetamido-2,2,2-trichloroethyl]-[[(2R)-oxolan-2-yl]methyl]azanium?
[(1S)-1-acetamido-2,2,2-trichloroethyl]-[[(2R)-oxolan-2-yl]methyl]azanium has a molecular weight of 290.60 g/mol, XLogP of 0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-acetamido-2,2,2-trichloroethyl]-[[(2R)-oxolan-2-yl]methyl]azanium is sourced from PubChem (CID 7322615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).