diethyl (3R)-4,4-dicyano-3-(2-oxopropyl)-1-(2,2,2-trifluoroacetyl)piperidine-2,2-dicarboxylate

C18H20F3N3O6 — CID 101156763

IUPACdiethyl (3R)-4,4-dicyano-3-(2-oxopropyl)-1-(2,2,2-trifluoroacetyl)piperidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H](CC(C)=O)C(C#N)(C#N)CCN1C(=O)C(F)(F)F
InChIInChI=1S/C18H20F3N3O6/c1-4-29-14(27)17(15(28)30-5-2)12(8-11(3)25)16(9-22,10-23)6-7-24(17)13(26)18(19,20)21/h12H,4-8H2,1-3H3/t12-/m1/s1
InChIKeyGKUIDXVMLLDMGW-GFCCVEGCSA-N
MW431.37 g/mol
LogP1.27
Rot. Bonds6

About diethyl (3R)-4,4-dicyano-3-(2-oxopropyl)-1-(2,2,2-trifluoroacetyl)piperidine-2,2-dicarboxylate

diethyl (3R)-4,4-dicyano-3-(2-oxopropyl)-1-(2,2,2-trifluoroacetyl)piperidine-2,2-dicarboxylate (PubChem CID 101156763) has the molecular formula C18H20F3N3O6 and a molecular weight of 431.37 g/mol. Its IUPAC name is diethyl (3R)-4,4-dicyano-3-(2-oxopropyl)-1-(2,2,2-trifluoroacetyl)piperidine-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (3R)-4,4-dicyano-3-(2-oxopropyl)-1-(2,2,2-trifluoroacetyl)piperidine-2,2-dicarboxylate
PubChem CID101156763
Molecular FormulaC18H20F3N3O6
Molecular Weight431.37 g/mol
Exact Mass431.13
IUPAC Namediethyl (3R)-4,4-dicyano-3-(2-oxopropyl)-1-(2,2,2-trifluoroacetyl)piperidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H](CC(C)=O)C(C#N)(C#N)CCN1C(=O)C(F)(F)F
InChIInChI=1S/C18H20F3N3O6/c1-4-29-14(27)17(15(28)30-5-2)12(8-11(3)25)16(9-22,10-23)6-7-24(17)13(26)18(19,20)21/h12H,4-8H2,1-3H3/t12-/m1/s1
InChIKeyGKUIDXVMLLDMGW-GFCCVEGCSA-N
XLogP1.27
TPSA137.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (3R)-4,4-dicyano-3-(2-oxopropyl)-1-(2,2,2-trifluoroacetyl)piperidine-2,2-dicarboxylate?
The IUPAC name of diethyl (3R)-4,4-dicyano-3-(2-oxopropyl)-1-(2,2,2-trifluoroacetyl)piperidine-2,2-dicarboxylate (CID 101156763) is diethyl (3R)-4,4-dicyano-3-(2-oxopropyl)-1-(2,2,2-trifluoroacetyl)piperidine-2,2-dicarboxylate.
What is the SMILES notation for diethyl (3R)-4,4-dicyano-3-(2-oxopropyl)-1-(2,2,2-trifluoroacetyl)piperidine-2,2-dicarboxylate?
The canonical SMILES for diethyl (3R)-4,4-dicyano-3-(2-oxopropyl)-1-(2,2,2-trifluoroacetyl)piperidine-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)[C@H](CC(C)=O)C(C#N)(C#N)CCN1C(=O)C(F)(F)F.
What is the InChIKey of diethyl (3R)-4,4-dicyano-3-(2-oxopropyl)-1-(2,2,2-trifluoroacetyl)piperidine-2,2-dicarboxylate?
The InChIKey is GKUIDXVMLLDMGW-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H20F3N3O6/c1-4-29-14(27)17(15(28)30-5-2)12(8-11(3)25)16(9-22,10-23)6-7-24(17)13(26)18(19,20)21/h12H,4-8H2,1-3H3/t12-/m1/s1.
What are the key properties of diethyl (3R)-4,4-dicyano-3-(2-oxopropyl)-1-(2,2,2-trifluoroacetyl)piperidine-2,2-dicarboxylate?
diethyl (3R)-4,4-dicyano-3-(2-oxopropyl)-1-(2,2,2-trifluoroacetyl)piperidine-2,2-dicarboxylate has a molecular weight of 431.37 g/mol, XLogP of 1.27, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3R)-4,4-dicyano-3-(2-oxopropyl)-1-(2,2,2-trifluoroacetyl)piperidine-2,2-dicarboxylate is sourced from PubChem (CID 101156763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).