tert-butyl 3-[[N'-methyl-N-(5,5,5-trifluoropentyl)carbamimidoyl]amino]azetidine-1-carboxylate

C15H27F3N4O2 — CID 109465886

IUPACtert-butyl 3-[[N'-methyl-N-(5,5,5-trifluoropentyl)carbamimidoyl]amino]azetidine-1-carboxylate
SMILESC/N=C(\NCCCCC(F)(F)F)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H27F3N4O2/c1-14(2,3)24-13(23)22-9-11(10-22)21-12(19-4)20-8-6-5-7-15(16,17)18/h11H,5-10H2,1-4H3,(H2,19,20,21)
InChIKeyOGHZNTXKAZZLQK-UHFFFAOYSA-N
MW352.40 g/mol
LogP2.50
Rot. Bonds5

About tert-butyl 3-[[N'-methyl-N-(5,5,5-trifluoropentyl)carbamimidoyl]amino]azetidine-1-carboxylate

tert-butyl 3-[[N'-methyl-N-(5,5,5-trifluoropentyl)carbamimidoyl]amino]azetidine-1-carboxylate (PubChem CID 109465886) has the molecular formula C15H27F3N4O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is tert-butyl 3-[[N'-methyl-N-(5,5,5-trifluoropentyl)carbamimidoyl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[N'-methyl-N-(5,5,5-trifluoropentyl)carbamimidoyl]amino]azetidine-1-carboxylate
PubChem CID109465886
Molecular FormulaC15H27F3N4O2
Molecular Weight352.40 g/mol
Exact Mass352.21
IUPAC Nametert-butyl 3-[[N'-methyl-N-(5,5,5-trifluoropentyl)carbamimidoyl]amino]azetidine-1-carboxylate
SMILESC/N=C(\NCCCCC(F)(F)F)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H27F3N4O2/c1-14(2,3)24-13(23)22-9-11(10-22)21-12(19-4)20-8-6-5-7-15(16,17)18/h11H,5-10H2,1-4H3,(H2,19,20,21)
InChIKeyOGHZNTXKAZZLQK-UHFFFAOYSA-N
XLogP2.50
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

tert-butyl (3S,5S)-3-[(N,N'-dimethylcarbamimidoyl)amino]-5-fluoropiperidine-1-carboxylate
CID 167069667
tert-butyl (3S,5S)-3-[(N-ethyl-N'-methylcarbamimidoyl)amino]-5-fluoropiperidine-1-carboxylate
CID 167069688
tert-butyl (3S,5S)-3-fluoro-5-[(N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 167070975
tert-butyl (3S)-3-[[N-(1-fluoroethyl)-N,N'-dimethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 169877148
tert-butyl (3S,5S)-3-[[(2R)-2-ethyl-1,2-dihydro-1,3-diazet-4-yl]amino]-5-fluoropiperidine-1-carboxylate
CID 176963675
tert-butyl 3-[[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 75432897
tert-butyl N-[1-[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 75514079
tert-butyl N-[(3R)-1-[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 97790616
tert-butyl N-[(3S)-1-[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 97790617
tert-butyl N-[2-[[N-[1-(2,2-difluoroethyl)piperidin-4-yl]-N'-methylcarbamimidoyl]amino]ethyl]-N-propylcarbamate
CID 109394972
tert-butyl N-[2-[[[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate
CID 109394982
tert-butyl 3-[[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465347

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N'-methyl-N-(5,5,5-trifluoropentyl)carbamimidoyl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[N'-methyl-N-(5,5,5-trifluoropentyl)carbamimidoyl]amino]azetidine-1-carboxylate (CID 109465886) is tert-butyl 3-[[N'-methyl-N-(5,5,5-trifluoropentyl)carbamimidoyl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[N'-methyl-N-(5,5,5-trifluoropentyl)carbamimidoyl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[N'-methyl-N-(5,5,5-trifluoropentyl)carbamimidoyl]amino]azetidine-1-carboxylate is C/N=C(\NCCCCC(F)(F)F)NC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[N'-methyl-N-(5,5,5-trifluoropentyl)carbamimidoyl]amino]azetidine-1-carboxylate?
The InChIKey is OGHZNTXKAZZLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3N4O2/c1-14(2,3)24-13(23)22-9-11(10-22)21-12(19-4)20-8-6-5-7-15(16,17)18/h11H,5-10H2,1-4H3,(H2,19,20,21).
What are the key properties of tert-butyl 3-[[N'-methyl-N-(5,5,5-trifluoropentyl)carbamimidoyl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[N'-methyl-N-(5,5,5-trifluoropentyl)carbamimidoyl]amino]azetidine-1-carboxylate has a molecular weight of 352.40 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N'-methyl-N-(5,5,5-trifluoropentyl)carbamimidoyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 109465886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).