1-O,4-O-ditert-butyl 2-O-methyl 2-(fluoromethyl)piperazine-1,2,4-tricarboxylate

C17H29FN2O6 — CID 170331824

IUPAC1-O,4-O-ditert-butyl 2-O-methyl 2-(fluoromethyl)piperazine-1,2,4-tricarboxylate
SMILESCOC(=O)C1(CF)CN(C(=O)OC(C)(C)C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H29FN2O6/c1-15(2,3)25-13(22)19-8-9-20(14(23)26-16(4,5)6)17(10-18,11-19)12(21)24-7/h8-11H2,1-7H3
InChIKeyDYPUPGZKFPPNBD-UHFFFAOYSA-N
MW376.43 g/mol
LogP2.36
Rot. Bonds2

About 1-O,4-O-ditert-butyl 2-O-methyl 2-(fluoromethyl)piperazine-1,2,4-tricarboxylate

1-O,4-O-ditert-butyl 2-O-methyl 2-(fluoromethyl)piperazine-1,2,4-tricarboxylate (PubChem CID 170331824) has the molecular formula C17H29FN2O6 and a molecular weight of 376.43 g/mol. Its IUPAC name is 1-O,4-O-ditert-butyl 2-O-methyl 2-(fluoromethyl)piperazine-1,2,4-tricarboxylate.

Molecular Properties

Compound Name1-O,4-O-ditert-butyl 2-O-methyl 2-(fluoromethyl)piperazine-1,2,4-tricarboxylate
PubChem CID170331824
Molecular FormulaC17H29FN2O6
Molecular Weight376.43 g/mol
Exact Mass376.20
IUPAC Name1-O,4-O-ditert-butyl 2-O-methyl 2-(fluoromethyl)piperazine-1,2,4-tricarboxylate
SMILESCOC(=O)C1(CF)CN(C(=O)OC(C)(C)C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H29FN2O6/c1-15(2,3)25-13(22)19-8-9-20(14(23)26-16(4,5)6)17(10-18,11-19)12(21)24-7/h8-11H2,1-7H3
InChIKeyDYPUPGZKFPPNBD-UHFFFAOYSA-N
XLogP2.36
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O,4-O-ditert-butyl 2-O-methyl 2-(fluoromethyl)piperazine-1,2,4-tricarboxylate?
The IUPAC name of 1-O,4-O-ditert-butyl 2-O-methyl 2-(fluoromethyl)piperazine-1,2,4-tricarboxylate (CID 170331824) is 1-O,4-O-ditert-butyl 2-O-methyl 2-(fluoromethyl)piperazine-1,2,4-tricarboxylate.
What is the SMILES notation for 1-O,4-O-ditert-butyl 2-O-methyl 2-(fluoromethyl)piperazine-1,2,4-tricarboxylate?
The canonical SMILES for 1-O,4-O-ditert-butyl 2-O-methyl 2-(fluoromethyl)piperazine-1,2,4-tricarboxylate is COC(=O)C1(CF)CN(C(=O)OC(C)(C)C)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O,4-O-ditert-butyl 2-O-methyl 2-(fluoromethyl)piperazine-1,2,4-tricarboxylate?
The InChIKey is DYPUPGZKFPPNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29FN2O6/c1-15(2,3)25-13(22)19-8-9-20(14(23)26-16(4,5)6)17(10-18,11-19)12(21)24-7/h8-11H2,1-7H3.
What are the key properties of 1-O,4-O-ditert-butyl 2-O-methyl 2-(fluoromethyl)piperazine-1,2,4-tricarboxylate?
1-O,4-O-ditert-butyl 2-O-methyl 2-(fluoromethyl)piperazine-1,2,4-tricarboxylate has a molecular weight of 376.43 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,4-O-ditert-butyl 2-O-methyl 2-(fluoromethyl)piperazine-1,2,4-tricarboxylate is sourced from PubChem (CID 170331824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).