1-O-tert-butyl 4-O-methyl 4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1,4-dicarboxylate

C15H23F3N2O5 — CID 88991157

IUPAC1-O-tert-butyl 4-O-methyl 4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1,4-dicarboxylate
SMILESCOC(=O)C1(CNC(=O)C(F)(F)F)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H23F3N2O5/c1-13(2,3)25-12(23)20-7-5-14(6-8-20,11(22)24-4)9-19-10(21)15(16,17)18/h5-9H2,1-4H3,(H,19,21)
InChIKeyWONDRWPIWCIQEW-UHFFFAOYSA-N
MW368.35 g/mol
LogP1.86
Rot. Bonds3

About 1-O-tert-butyl 4-O-methyl 4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-methyl 4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1,4-dicarboxylate (PubChem CID 88991157) has the molecular formula C15H23F3N2O5 and a molecular weight of 368.35 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-methyl 4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-methyl 4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1,4-dicarboxylate
PubChem CID88991157
Molecular FormulaC15H23F3N2O5
Molecular Weight368.35 g/mol
Exact Mass368.16
IUPAC Name1-O-tert-butyl 4-O-methyl 4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1,4-dicarboxylate
SMILESCOC(=O)C1(CNC(=O)C(F)(F)F)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H23F3N2O5/c1-13(2,3)25-12(23)20-7-5-14(6-8-20,11(22)24-4)9-19-10(21)15(16,17)18/h5-9H2,1-4H3,(H,19,21)
InChIKeyWONDRWPIWCIQEW-UHFFFAOYSA-N
XLogP1.86
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-methyl 4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-methyl 4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1,4-dicarboxylate (CID 88991157) is 1-O-tert-butyl 4-O-methyl 4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-methyl 4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-methyl 4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1,4-dicarboxylate is COC(=O)C1(CNC(=O)C(F)(F)F)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-methyl 4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1,4-dicarboxylate?
The InChIKey is WONDRWPIWCIQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N2O5/c1-13(2,3)25-12(23)20-7-5-14(6-8-20,11(22)24-4)9-19-10(21)15(16,17)18/h5-9H2,1-4H3,(H,19,21).
What are the key properties of 1-O-tert-butyl 4-O-methyl 4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-methyl 4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1,4-dicarboxylate has a molecular weight of 368.35 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-methyl 4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1,4-dicarboxylate is sourced from PubChem (CID 88991157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).