methyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate

C14H24F3N3O3 — CID 111252247

IUPACmethyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(\NCCCOCC(F)(F)F)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C14H24F3N3O3/c1-18-13(19-6-3-9-23-10-14(15,16)17)20-7-4-11(5-8-20)12(21)22-2/h11H,3-10H2,1-2H3,(H,18,19)
InChIKeyGTOFCXKWWGCWSV-UHFFFAOYSA-N
MW339.36 g/mol
LogP1.42
Rot. Bonds6

About methyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate

methyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111252247) has the molecular formula C14H24F3N3O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is methyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate
PubChem CID111252247
Molecular FormulaC14H24F3N3O3
Molecular Weight339.36 g/mol
Exact Mass339.18
IUPAC Namemethyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(\NCCCOCC(F)(F)F)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C14H24F3N3O3/c1-18-13(19-6-3-9-23-10-14(15,16)17)20-7-4-11(5-8-20)12(21)22-2/h11H,3-10H2,1-2H3,(H,18,19)
InChIKeyGTOFCXKWWGCWSV-UHFFFAOYSA-N
XLogP1.42
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 4-methyl-1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]pyrrolidine-3-carboxylate
CID 109630459
methyl 4-methyl-1-[N'-methyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]carbamimidoyl]pyrrolidine-3-carboxylate;hydroiodide
CID 109631567
methyl 4-methyl-1-[N'-methyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]carbamimidoyl]pyrrolidine-3-carboxylate
CID 109631568
methyl 1-[N-ethyl-N'-(5,5,5-trifluoropentyl)carbamimidoyl]-4-methylpyrrolidine-3-carboxylate
CID 109631582
methyl 1-[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]-4-methylpyrrolidine-3-carboxylate
CID 109631687
methyl 1-[N-ethyl-N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]carbamimidoyl]-4-methylpyrrolidine-3-carboxylate;hydroiodide
CID 109633260
methyl 1-[N-ethyl-N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]carbamimidoyl]-4-methylpyrrolidine-3-carboxylate
CID 109633261
methyl 4-methyl-1-[N'-methyl-N-(5,5,5-trifluoropentyl)carbamimidoyl]pyrrolidine-3-carboxylate
CID 109633866
ethyl (3S)-1-[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 109848609
ethyl (3S)-1-[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]piperidine-3-carboxylate
CID 109848610
ethyl (3R)-1-[N'-(2,2-difluoroethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 109848847
ethyl (3R)-1-[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 109848875

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate (CID 111252247) is methyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate is C/N=C(\NCCCOCC(F)(F)F)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is GTOFCXKWWGCWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3N3O3/c1-18-13(19-6-3-9-23-10-14(15,16)17)20-7-4-11(5-8-20)12(21)22-2/h11H,3-10H2,1-2H3,(H,18,19).
What are the key properties of methyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 339.36 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111252247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).