bis(1,1,1-trichloro-2-methylpropan-2-yl) 2,5-dihydroxypiperazine-1,4-dicarboxylate

C14H20Cl6N2O6 — CID 134818175

IUPACbis(1,1,1-trichloro-2-methylpropan-2-yl) 2,5-dihydroxypiperazine-1,4-dicarboxylate
SMILESCC(C)(OC(=O)N1CC(O)N(C(=O)OC(C)(C)C(Cl)(Cl)Cl)CC1O)C(Cl)(Cl)Cl
InChIInChI=1S/C14H20Cl6N2O6/c1-11(2,13(15,16)17)27-9(25)21-5-8(24)22(6-7(21)23)10(26)28-12(3,4)14(18,19)20/h7-8,23-24H,5-6H2,1-4H3
InChIKeyUQMJSEROVIYYNF-UHFFFAOYSA-N
MW525.04 g/mol
LogP3.81
Rot. Bonds2

About bis(1,1,1-trichloro-2-methylpropan-2-yl) 2,5-dihydroxypiperazine-1,4-dicarboxylate

bis(1,1,1-trichloro-2-methylpropan-2-yl) 2,5-dihydroxypiperazine-1,4-dicarboxylate (PubChem CID 134818175) has the molecular formula C14H20Cl6N2O6 and a molecular weight of 525.04 g/mol. Its IUPAC name is bis(1,1,1-trichloro-2-methylpropan-2-yl) 2,5-dihydroxypiperazine-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(1,1,1-trichloro-2-methylpropan-2-yl) 2,5-dihydroxypiperazine-1,4-dicarboxylate
PubChem CID134818175
Molecular FormulaC14H20Cl6N2O6
Molecular Weight525.04 g/mol
Exact Mass521.95
IUPAC Namebis(1,1,1-trichloro-2-methylpropan-2-yl) 2,5-dihydroxypiperazine-1,4-dicarboxylate
SMILESCC(C)(OC(=O)N1CC(O)N(C(=O)OC(C)(C)C(Cl)(Cl)Cl)CC1O)C(Cl)(Cl)Cl
InChIInChI=1S/C14H20Cl6N2O6/c1-11(2,13(15,16)17)27-9(25)21-5-8(24)22(6-7(21)23)10(26)28-12(3,4)14(18,19)20/h7-8,23-24H,5-6H2,1-4H3
InChIKeyUQMJSEROVIYYNF-UHFFFAOYSA-N
XLogP3.81
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.04
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1,1,1-trichloro-2-methylpropan-2-yl) 4-hydroxypiperidine-1-carboxylate
CID 163212680
tert-butyl 2-(chloromethyl)aziridine-1-carboxylate
CID 170382164
tert-butyl (2S,3R)-3-hydroxy-2-methylazetidine-1-carboxylate
CID 99770590
tert-butyl (2S)-4-deuterio-4-hydroxy-2-methylpyrrolidine-1-carboxylate
CID 172693001
tert-butyl (3R)-2,3-dimethylazetidine-1-carboxylate
CID 174284070
2-[4-hydroxy-1-(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylpiperidin-4-yl]acetic acid
CID 175698723
tert-butyl 2-hydroxypiperidine-1-carboxylate
CID 10655694
tert-butyl 4-hydroxy-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 130204248
2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 67119719
tert-butyl 5-carbonochloridoyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 142456340
tert-butyl (2R,5S)-4-chloro-2,5-dimethylpiperazine-1-carboxylate
CID 86683704
ditert-butyl (2S)-4-deuterio-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 140839785

Frequently Asked Questions

What is the IUPAC name of bis(1,1,1-trichloro-2-methylpropan-2-yl) 2,5-dihydroxypiperazine-1,4-dicarboxylate?
The IUPAC name of bis(1,1,1-trichloro-2-methylpropan-2-yl) 2,5-dihydroxypiperazine-1,4-dicarboxylate (CID 134818175) is bis(1,1,1-trichloro-2-methylpropan-2-yl) 2,5-dihydroxypiperazine-1,4-dicarboxylate.
What is the SMILES notation for bis(1,1,1-trichloro-2-methylpropan-2-yl) 2,5-dihydroxypiperazine-1,4-dicarboxylate?
The canonical SMILES for bis(1,1,1-trichloro-2-methylpropan-2-yl) 2,5-dihydroxypiperazine-1,4-dicarboxylate is CC(C)(OC(=O)N1CC(O)N(C(=O)OC(C)(C)C(Cl)(Cl)Cl)CC1O)C(Cl)(Cl)Cl.
What is the InChIKey of bis(1,1,1-trichloro-2-methylpropan-2-yl) 2,5-dihydroxypiperazine-1,4-dicarboxylate?
The InChIKey is UQMJSEROVIYYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl6N2O6/c1-11(2,13(15,16)17)27-9(25)21-5-8(24)22(6-7(21)23)10(26)28-12(3,4)14(18,19)20/h7-8,23-24H,5-6H2,1-4H3.
What are the key properties of bis(1,1,1-trichloro-2-methylpropan-2-yl) 2,5-dihydroxypiperazine-1,4-dicarboxylate?
bis(1,1,1-trichloro-2-methylpropan-2-yl) 2,5-dihydroxypiperazine-1,4-dicarboxylate has a molecular weight of 525.04 g/mol, XLogP of 3.81, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1,1-trichloro-2-methylpropan-2-yl) 2,5-dihydroxypiperazine-1,4-dicarboxylate is sourced from PubChem (CID 134818175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).