1-[(4S)-5-chloro-5-methyl-2,3,6-trioxo-1-azabicyclo[2.1.1]hexan-4-yl]ethyl 2,2,2-trichloroethyl carbonate

C11H9Cl4NO6 — CID 70578444

IUPAC1-[(4S)-5-chloro-5-methyl-2,3,6-trioxo-1-azabicyclo[2.1.1]hexan-4-yl]ethyl 2,2,2-trichloroethyl carbonate
SMILESCC(OC(=O)OCC(Cl)(Cl)Cl)[C@]12C(=O)C(=O)N(C1=O)C2(C)Cl
InChIInChI=1S/C11H9Cl4NO6/c1-4(22-8(20)21-3-10(13,14)15)11-5(17)6(18)16(7(11)19)9(11,2)12/h4H,3H2,1-2H3/t4?,9?,11-/m0/s1
InChIKeyNKARYTQHEMSTTI-YBVYRURTSA-N
MW393.01 g/mol
LogP1.79
Rot. Bonds3

About 1-[(4S)-5-chloro-5-methyl-2,3,6-trioxo-1-azabicyclo[2.1.1]hexan-4-yl]ethyl 2,2,2-trichloroethyl carbonate

1-[(4S)-5-chloro-5-methyl-2,3,6-trioxo-1-azabicyclo[2.1.1]hexan-4-yl]ethyl 2,2,2-trichloroethyl carbonate (PubChem CID 70578444) has the molecular formula C11H9Cl4NO6 and a molecular weight of 393.01 g/mol. Its IUPAC name is 1-[(4S)-5-chloro-5-methyl-2,3,6-trioxo-1-azabicyclo[2.1.1]hexan-4-yl]ethyl 2,2,2-trichloroethyl carbonate.

Molecular Properties

Compound Name1-[(4S)-5-chloro-5-methyl-2,3,6-trioxo-1-azabicyclo[2.1.1]hexan-4-yl]ethyl 2,2,2-trichloroethyl carbonate
PubChem CID70578444
Molecular FormulaC11H9Cl4NO6
Molecular Weight393.01 g/mol
Exact Mass390.92
IUPAC Name1-[(4S)-5-chloro-5-methyl-2,3,6-trioxo-1-azabicyclo[2.1.1]hexan-4-yl]ethyl 2,2,2-trichloroethyl carbonate
SMILESCC(OC(=O)OCC(Cl)(Cl)Cl)[C@]12C(=O)C(=O)N(C1=O)C2(C)Cl
InChIInChI=1S/C11H9Cl4NO6/c1-4(22-8(20)21-3-10(13,14)15)11-5(17)6(18)16(7(11)19)9(11,2)12/h4H,3H2,1-2H3/t4?,9?,11-/m0/s1
InChIKeyNKARYTQHEMSTTI-YBVYRURTSA-N
XLogP1.79
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.01
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-5-chloro-5-methyl-2,3,6-trioxo-1-azabicyclo[2.1.1]hexan-4-yl]ethyl 2,2,2-trichloroethyl carbonate?
The IUPAC name of 1-[(4S)-5-chloro-5-methyl-2,3,6-trioxo-1-azabicyclo[2.1.1]hexan-4-yl]ethyl 2,2,2-trichloroethyl carbonate (CID 70578444) is 1-[(4S)-5-chloro-5-methyl-2,3,6-trioxo-1-azabicyclo[2.1.1]hexan-4-yl]ethyl 2,2,2-trichloroethyl carbonate.
What is the SMILES notation for 1-[(4S)-5-chloro-5-methyl-2,3,6-trioxo-1-azabicyclo[2.1.1]hexan-4-yl]ethyl 2,2,2-trichloroethyl carbonate?
The canonical SMILES for 1-[(4S)-5-chloro-5-methyl-2,3,6-trioxo-1-azabicyclo[2.1.1]hexan-4-yl]ethyl 2,2,2-trichloroethyl carbonate is CC(OC(=O)OCC(Cl)(Cl)Cl)[C@]12C(=O)C(=O)N(C1=O)C2(C)Cl.
What is the InChIKey of 1-[(4S)-5-chloro-5-methyl-2,3,6-trioxo-1-azabicyclo[2.1.1]hexan-4-yl]ethyl 2,2,2-trichloroethyl carbonate?
The InChIKey is NKARYTQHEMSTTI-YBVYRURTSA-N. The full InChI is InChI=1S/C11H9Cl4NO6/c1-4(22-8(20)21-3-10(13,14)15)11-5(17)6(18)16(7(11)19)9(11,2)12/h4H,3H2,1-2H3/t4?,9?,11-/m0/s1.
What are the key properties of 1-[(4S)-5-chloro-5-methyl-2,3,6-trioxo-1-azabicyclo[2.1.1]hexan-4-yl]ethyl 2,2,2-trichloroethyl carbonate?
1-[(4S)-5-chloro-5-methyl-2,3,6-trioxo-1-azabicyclo[2.1.1]hexan-4-yl]ethyl 2,2,2-trichloroethyl carbonate has a molecular weight of 393.01 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-5-chloro-5-methyl-2,3,6-trioxo-1-azabicyclo[2.1.1]hexan-4-yl]ethyl 2,2,2-trichloroethyl carbonate is sourced from PubChem (CID 70578444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).