tert-butyl (3R)-3-formyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate

C12H17F3N2O4 — CID 162467100

IUPACtert-butyl (3R)-3-formyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C(F)(F)F)[C@@H](C=O)C1
InChIInChI=1S/C12H17F3N2O4/c1-11(2,3)21-10(20)16-4-5-17(8(6-16)7-18)9(19)12(13,14)15/h7-8H,4-6H2,1-3H3/t8-/m1/s1
InChIKeyGFMXDDPFDWBTDY-MRVPVSSYSA-N
MW310.27 g/mol
LogP1.20
Rot. Bonds1

About tert-butyl (3R)-3-formyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate

tert-butyl (3R)-3-formyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate (PubChem CID 162467100) has the molecular formula C12H17F3N2O4 and a molecular weight of 310.27 g/mol. Its IUPAC name is tert-butyl (3R)-3-formyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-formyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate
PubChem CID162467100
Molecular FormulaC12H17F3N2O4
Molecular Weight310.27 g/mol
Exact Mass310.11
IUPAC Nametert-butyl (3R)-3-formyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C(F)(F)F)[C@@H](C=O)C1
InChIInChI=1S/C12H17F3N2O4/c1-11(2,3)21-10(20)16-4-5-17(8(6-16)7-18)9(19)12(13,14)15/h7-8H,4-6H2,1-3H3/t8-/m1/s1
InChIKeyGFMXDDPFDWBTDY-MRVPVSSYSA-N
XLogP1.20
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-formyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-formyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate (CID 162467100) is tert-butyl (3R)-3-formyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-formyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-formyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)C(F)(F)F)[C@@H](C=O)C1.
What is the InChIKey of tert-butyl (3R)-3-formyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate?
The InChIKey is GFMXDDPFDWBTDY-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H17F3N2O4/c1-11(2,3)21-10(20)16-4-5-17(8(6-16)7-18)9(19)12(13,14)15/h7-8H,4-6H2,1-3H3/t8-/m1/s1.
What are the key properties of tert-butyl (3R)-3-formyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate?
tert-butyl (3R)-3-formyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate has a molecular weight of 310.27 g/mol, XLogP of 1.20, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-formyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate is sourced from PubChem (CID 162467100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).