2,2,2-trichloroethyl (3S,6R)-3-formyl-6-methoxy-3-methyl-2-oxopiperidine-1-sulfonate

C10H14Cl3NO6S — CID 10833795

IUPAC2,2,2-trichloroethyl (3S,6R)-3-formyl-6-methoxy-3-methyl-2-oxopiperidine-1-sulfonate
SMILESCO[C@@H]1CC[C@@](C)(C=O)C(=O)N1S(=O)(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C10H14Cl3NO6S/c1-9(5-15)4-3-7(19-2)14(8(9)16)21(17,18)20-6-10(11,12)13/h5,7H,3-4,6H2,1-2H3/t7-,9+/m1/s1
InChIKeyXVIIMFHAILHPJY-APPZFPTMSA-N
MW382.65 g/mol
LogP1.42
Rot. Bonds5

About 2,2,2-trichloroethyl (3S,6R)-3-formyl-6-methoxy-3-methyl-2-oxopiperidine-1-sulfonate

2,2,2-trichloroethyl (3S,6R)-3-formyl-6-methoxy-3-methyl-2-oxopiperidine-1-sulfonate (PubChem CID 10833795) has the molecular formula C10H14Cl3NO6S and a molecular weight of 382.65 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (3S,6R)-3-formyl-6-methoxy-3-methyl-2-oxopiperidine-1-sulfonate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (3S,6R)-3-formyl-6-methoxy-3-methyl-2-oxopiperidine-1-sulfonate
PubChem CID10833795
Molecular FormulaC10H14Cl3NO6S
Molecular Weight382.65 g/mol
Exact Mass380.96
IUPAC Name2,2,2-trichloroethyl (3S,6R)-3-formyl-6-methoxy-3-methyl-2-oxopiperidine-1-sulfonate
SMILESCO[C@@H]1CC[C@@](C)(C=O)C(=O)N1S(=O)(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C10H14Cl3NO6S/c1-9(5-15)4-3-7(19-2)14(8(9)16)21(17,18)20-6-10(11,12)13/h5,7H,3-4,6H2,1-2H3/t7-,9+/m1/s1
InChIKeyXVIIMFHAILHPJY-APPZFPTMSA-N
XLogP1.42
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.65
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (3S,6R)-3-formyl-6-methoxy-3-methyl-2-oxopiperidine-1-sulfonate?
The IUPAC name of 2,2,2-trichloroethyl (3S,6R)-3-formyl-6-methoxy-3-methyl-2-oxopiperidine-1-sulfonate (CID 10833795) is 2,2,2-trichloroethyl (3S,6R)-3-formyl-6-methoxy-3-methyl-2-oxopiperidine-1-sulfonate.
What is the SMILES notation for 2,2,2-trichloroethyl (3S,6R)-3-formyl-6-methoxy-3-methyl-2-oxopiperidine-1-sulfonate?
The canonical SMILES for 2,2,2-trichloroethyl (3S,6R)-3-formyl-6-methoxy-3-methyl-2-oxopiperidine-1-sulfonate is CO[C@@H]1CC[C@@](C)(C=O)C(=O)N1S(=O)(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl (3S,6R)-3-formyl-6-methoxy-3-methyl-2-oxopiperidine-1-sulfonate?
The InChIKey is XVIIMFHAILHPJY-APPZFPTMSA-N. The full InChI is InChI=1S/C10H14Cl3NO6S/c1-9(5-15)4-3-7(19-2)14(8(9)16)21(17,18)20-6-10(11,12)13/h5,7H,3-4,6H2,1-2H3/t7-,9+/m1/s1.
What are the key properties of 2,2,2-trichloroethyl (3S,6R)-3-formyl-6-methoxy-3-methyl-2-oxopiperidine-1-sulfonate?
2,2,2-trichloroethyl (3S,6R)-3-formyl-6-methoxy-3-methyl-2-oxopiperidine-1-sulfonate has a molecular weight of 382.65 g/mol, XLogP of 1.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl (3S,6R)-3-formyl-6-methoxy-3-methyl-2-oxopiperidine-1-sulfonate is sourced from PubChem (CID 10833795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).