methyl 1-acetyl-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate

C11H17F3N2O3 — CID 83992290

IUPACmethyl 1-acetyl-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate
SMILESCOC(=O)C1CC(NCC(F)(F)F)CN(C(C)=O)C1
InChIInChI=1S/C11H17F3N2O3/c1-7(17)16-4-8(10(18)19-2)3-9(5-16)15-6-11(12,13)14/h8-9,15H,3-6H2,1-2H3
InChIKeyZYZBZULPWVFRIN-UHFFFAOYSA-N
MW282.26 g/mol
LogP0.55
Rot. Bonds3

About methyl 1-acetyl-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate

methyl 1-acetyl-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate (PubChem CID 83992290) has the molecular formula C11H17F3N2O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is methyl 1-acetyl-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-acetyl-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate
PubChem CID83992290
Molecular FormulaC11H17F3N2O3
Molecular Weight282.26 g/mol
Exact Mass282.12
IUPAC Namemethyl 1-acetyl-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate
SMILESCOC(=O)C1CC(NCC(F)(F)F)CN(C(C)=O)C1
InChIInChI=1S/C11H17F3N2O3/c1-7(17)16-4-8(10(18)19-2)3-9(5-16)15-6-11(12,13)14/h8-9,15H,3-6H2,1-2H3
InChIKeyZYZBZULPWVFRIN-UHFFFAOYSA-N
XLogP0.55
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-acetyl-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate?
The IUPAC name of methyl 1-acetyl-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate (CID 83992290) is methyl 1-acetyl-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-acetyl-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate?
The canonical SMILES for methyl 1-acetyl-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate is COC(=O)C1CC(NCC(F)(F)F)CN(C(C)=O)C1.
What is the InChIKey of methyl 1-acetyl-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate?
The InChIKey is ZYZBZULPWVFRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O3/c1-7(17)16-4-8(10(18)19-2)3-9(5-16)15-6-11(12,13)14/h8-9,15H,3-6H2,1-2H3.
What are the key properties of methyl 1-acetyl-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate?
methyl 1-acetyl-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate has a molecular weight of 282.26 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-acetyl-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate is sourced from PubChem (CID 83992290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).