2-O-benzyl 1-O-tert-butyl (1R)-1-[(2R)-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]decanoyl]piperazin-1-ium-1,2-dicarboxylate

C31H46Cl3N2O7+ — CID 54340179

IUPAC2-O-benzyl 1-O-tert-butyl (1R)-1-[(2R)-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]decanoyl]piperazin-1-ium-1,2-dicarboxylate
SMILESCCCCCCCC[C@H](CC(=O)OCC(Cl)(Cl)Cl)C(=O)[N@@+]1(C(=O)OC(C)(C)C)CCNCC1C(=O)OCc1ccccc1
InChIInChI=1S/C31H46Cl3N2O7/c1-5-6-7-8-9-13-16-24(19-26(37)42-22-31(32,33)34)27(38)36(29(40)43-30(2,3)4)18-17-35-20-25(36)28(39)41-21-23-14-11-10-12-15-23/h10-12,14-15,24-25,35H,5-9,13,16-22H2,1-4H3/q+1/t24-,25?,36-/m1/s1
InChIKeyQURVAEOUTJQOOH-ACYYGYJOSA-N
MW665.08 g/mol
LogP6.65
Rot. Bonds14

About 2-O-benzyl 1-O-tert-butyl (1R)-1-[(2R)-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]decanoyl]piperazin-1-ium-1,2-dicarboxylate

2-O-benzyl 1-O-tert-butyl (1R)-1-[(2R)-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]decanoyl]piperazin-1-ium-1,2-dicarboxylate (PubChem CID 54340179) has the molecular formula C31H46Cl3N2O7+ and a molecular weight of 665.08 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl (1R)-1-[(2R)-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]decanoyl]piperazin-1-ium-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-tert-butyl (1R)-1-[(2R)-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]decanoyl]piperazin-1-ium-1,2-dicarboxylate
PubChem CID54340179
Molecular FormulaC31H46Cl3N2O7+
Molecular Weight665.08 g/mol
Exact Mass663.24
IUPAC Name2-O-benzyl 1-O-tert-butyl (1R)-1-[(2R)-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]decanoyl]piperazin-1-ium-1,2-dicarboxylate
SMILESCCCCCCCC[C@H](CC(=O)OCC(Cl)(Cl)Cl)C(=O)[N@@+]1(C(=O)OC(C)(C)C)CCNCC1C(=O)OCc1ccccc1
InChIInChI=1S/C31H46Cl3N2O7/c1-5-6-7-8-9-13-16-24(19-26(37)42-22-31(32,33)34)27(38)36(29(40)43-30(2,3)4)18-17-35-20-25(36)28(39)41-21-23-14-11-10-12-15-23/h10-12,14-15,24-25,35H,5-9,13,16-22H2,1-4H3/q+1/t24-,25?,36-/m1/s1
InChIKeyQURVAEOUTJQOOH-ACYYGYJOSA-N
XLogP6.65
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.08
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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CID 54372575
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Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-tert-butyl (1R)-1-[(2R)-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]decanoyl]piperazin-1-ium-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-tert-butyl (1R)-1-[(2R)-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]decanoyl]piperazin-1-ium-1,2-dicarboxylate (CID 54340179) is 2-O-benzyl 1-O-tert-butyl (1R)-1-[(2R)-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]decanoyl]piperazin-1-ium-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl (1R)-1-[(2R)-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]decanoyl]piperazin-1-ium-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-tert-butyl (1R)-1-[(2R)-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]decanoyl]piperazin-1-ium-1,2-dicarboxylate is CCCCCCCC[C@H](CC(=O)OCC(Cl)(Cl)Cl)C(=O)[N@@+]1(C(=O)OC(C)(C)C)CCNCC1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 1-O-tert-butyl (1R)-1-[(2R)-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]decanoyl]piperazin-1-ium-1,2-dicarboxylate?
The InChIKey is QURVAEOUTJQOOH-ACYYGYJOSA-N. The full InChI is InChI=1S/C31H46Cl3N2O7/c1-5-6-7-8-9-13-16-24(19-26(37)42-22-31(32,33)34)27(38)36(29(40)43-30(2,3)4)18-17-35-20-25(36)28(39)41-21-23-14-11-10-12-15-23/h10-12,14-15,24-25,35H,5-9,13,16-22H2,1-4H3/q+1/t24-,25?,36-/m1/s1.
What are the key properties of 2-O-benzyl 1-O-tert-butyl (1R)-1-[(2R)-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]decanoyl]piperazin-1-ium-1,2-dicarboxylate?
2-O-benzyl 1-O-tert-butyl (1R)-1-[(2R)-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]decanoyl]piperazin-1-ium-1,2-dicarboxylate has a molecular weight of 665.08 g/mol, XLogP of 6.65, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-tert-butyl (1R)-1-[(2R)-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]decanoyl]piperazin-1-ium-1,2-dicarboxylate is sourced from PubChem (CID 54340179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).