(1-methoxycarbonylpiperidin-4-yl) 4-formyl-3-(trifluoromethyl)piperazine-1-carboxylate

C14H20F3N3O5 — CID 144814130

IUPAC(1-methoxycarbonylpiperidin-4-yl) 4-formyl-3-(trifluoromethyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCC(OC(=O)N2CCN(C=O)C(C(F)(F)F)C2)CC1
InChIInChI=1S/C14H20F3N3O5/c1-24-12(22)18-4-2-10(3-5-18)25-13(23)19-6-7-20(9-21)11(8-19)14(15,16)17/h9-11H,2-8H2,1H3
InChIKeyZNXKAXPBOZWHCO-UHFFFAOYSA-N
MW367.32 g/mol
LogP1.06
Rot. Bonds2

About (1-methoxycarbonylpiperidin-4-yl) 4-formyl-3-(trifluoromethyl)piperazine-1-carboxylate

(1-methoxycarbonylpiperidin-4-yl) 4-formyl-3-(trifluoromethyl)piperazine-1-carboxylate (PubChem CID 144814130) has the molecular formula C14H20F3N3O5 and a molecular weight of 367.32 g/mol. Its IUPAC name is (1-methoxycarbonylpiperidin-4-yl) 4-formyl-3-(trifluoromethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name(1-methoxycarbonylpiperidin-4-yl) 4-formyl-3-(trifluoromethyl)piperazine-1-carboxylate
PubChem CID144814130
Molecular FormulaC14H20F3N3O5
Molecular Weight367.32 g/mol
Exact Mass367.14
IUPAC Name(1-methoxycarbonylpiperidin-4-yl) 4-formyl-3-(trifluoromethyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCC(OC(=O)N2CCN(C=O)C(C(F)(F)F)C2)CC1
InChIInChI=1S/C14H20F3N3O5/c1-24-12(22)18-4-2-10(3-5-18)25-13(23)19-6-7-20(9-21)11(8-19)14(15,16)17/h9-11H,2-8H2,1H3
InChIKeyZNXKAXPBOZWHCO-UHFFFAOYSA-N
XLogP1.06
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-methoxycarbonylpiperidin-4-yl) 4-formyl-3-(trifluoromethyl)piperazine-1-carboxylate?
The IUPAC name of (1-methoxycarbonylpiperidin-4-yl) 4-formyl-3-(trifluoromethyl)piperazine-1-carboxylate (CID 144814130) is (1-methoxycarbonylpiperidin-4-yl) 4-formyl-3-(trifluoromethyl)piperazine-1-carboxylate.
What is the SMILES notation for (1-methoxycarbonylpiperidin-4-yl) 4-formyl-3-(trifluoromethyl)piperazine-1-carboxylate?
The canonical SMILES for (1-methoxycarbonylpiperidin-4-yl) 4-formyl-3-(trifluoromethyl)piperazine-1-carboxylate is COC(=O)N1CCC(OC(=O)N2CCN(C=O)C(C(F)(F)F)C2)CC1.
What is the InChIKey of (1-methoxycarbonylpiperidin-4-yl) 4-formyl-3-(trifluoromethyl)piperazine-1-carboxylate?
The InChIKey is ZNXKAXPBOZWHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O5/c1-24-12(22)18-4-2-10(3-5-18)25-13(23)19-6-7-20(9-21)11(8-19)14(15,16)17/h9-11H,2-8H2,1H3.
What are the key properties of (1-methoxycarbonylpiperidin-4-yl) 4-formyl-3-(trifluoromethyl)piperazine-1-carboxylate?
(1-methoxycarbonylpiperidin-4-yl) 4-formyl-3-(trifluoromethyl)piperazine-1-carboxylate has a molecular weight of 367.32 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxycarbonylpiperidin-4-yl) 4-formyl-3-(trifluoromethyl)piperazine-1-carboxylate is sourced from PubChem (CID 144814130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).