4-O-tert-butyl 1-O-(1,1,1-trifluoro-3-oxopropan-2-yl) piperazine-1,4-dicarboxylate

C13H19F3N2O5 — CID 140663920

IUPAC4-O-tert-butyl 1-O-(1,1,1-trifluoro-3-oxopropan-2-yl) piperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC(C=O)C(F)(F)F)CC1
InChIInChI=1S/C13H19F3N2O5/c1-12(2,3)23-11(21)18-6-4-17(5-7-18)10(20)22-9(8-19)13(14,15)16/h8-9H,4-7H2,1-3H3
InChIKeyUQZOYRFGDAQXML-UHFFFAOYSA-N
MW340.30 g/mol
LogP1.81
Rot. Bonds2

About 4-O-tert-butyl 1-O-(1,1,1-trifluoro-3-oxopropan-2-yl) piperazine-1,4-dicarboxylate

4-O-tert-butyl 1-O-(1,1,1-trifluoro-3-oxopropan-2-yl) piperazine-1,4-dicarboxylate (PubChem CID 140663920) has the molecular formula C13H19F3N2O5 and a molecular weight of 340.30 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-(1,1,1-trifluoro-3-oxopropan-2-yl) piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-(1,1,1-trifluoro-3-oxopropan-2-yl) piperazine-1,4-dicarboxylate
PubChem CID140663920
Molecular FormulaC13H19F3N2O5
Molecular Weight340.30 g/mol
Exact Mass340.12
IUPAC Name4-O-tert-butyl 1-O-(1,1,1-trifluoro-3-oxopropan-2-yl) piperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC(C=O)C(F)(F)F)CC1
InChIInChI=1S/C13H19F3N2O5/c1-12(2,3)23-11(21)18-6-4-17(5-7-18)10(20)22-9(8-19)13(14,15)16/h8-9H,4-7H2,1-3H3
InChIKeyUQZOYRFGDAQXML-UHFFFAOYSA-N
XLogP1.81
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-O-tert-butyl 1-O-propan-2-yl piperazine-1,4-dicarboxylate;formic acid
CID 142002254
tert-butyl 4-[(1S)-1-fluoro-2-oxoethyl]piperidine-1-carboxylate
CID 126741779
tert-butyl 4-formyloxypiperazine-1-carboxylate
CID 22380553
tert-butyl 4-ethylpiperazine-1-carboxylate;formic acid
CID 170976729
tert-butyl 4-[(1R)-1-amino-2,2,2-trifluoroethyl]piperidine-1-carboxylate
CID 95731662
tert-butyl 4-[(1S)-1-amino-2,2,2-trifluoroethyl]piperidine-1-carboxylate
CID 95731661
tert-butyl 4-(1-fluoroethyl)piperazine-1-carboxylate
CID 53421985
tert-butyl 4-[(2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]piperazine-1-carboxylate
CID 166937551
tert-butyl 4-ethylpiperazine-1-carboxylate
CID 21224793
tert-butyl pyrrolidine-1-carboxylate;difluoromethane;formic acid
CID 177206758
4-O,7-O-ditert-butyl 1-O-propan-2-yl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 58918460
tert-butyl 4-[(2S)-2-hydroxybutyl]piperazine-1-carboxylate
CID 124576249

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-(1,1,1-trifluoro-3-oxopropan-2-yl) piperazine-1,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 1-O-(1,1,1-trifluoro-3-oxopropan-2-yl) piperazine-1,4-dicarboxylate (CID 140663920) is 4-O-tert-butyl 1-O-(1,1,1-trifluoro-3-oxopropan-2-yl) piperazine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 1-O-(1,1,1-trifluoro-3-oxopropan-2-yl) piperazine-1,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 1-O-(1,1,1-trifluoro-3-oxopropan-2-yl) piperazine-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)OC(C=O)C(F)(F)F)CC1.
What is the InChIKey of 4-O-tert-butyl 1-O-(1,1,1-trifluoro-3-oxopropan-2-yl) piperazine-1,4-dicarboxylate?
The InChIKey is UQZOYRFGDAQXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O5/c1-12(2,3)23-11(21)18-6-4-17(5-7-18)10(20)22-9(8-19)13(14,15)16/h8-9H,4-7H2,1-3H3.
What are the key properties of 4-O-tert-butyl 1-O-(1,1,1-trifluoro-3-oxopropan-2-yl) piperazine-1,4-dicarboxylate?
4-O-tert-butyl 1-O-(1,1,1-trifluoro-3-oxopropan-2-yl) piperazine-1,4-dicarboxylate has a molecular weight of 340.30 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-(1,1,1-trifluoro-3-oxopropan-2-yl) piperazine-1,4-dicarboxylate is sourced from PubChem (CID 140663920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).