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

C13H23F3N4O2 — CID 109466764

IUPACtert-butyl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]azetidine-1-carboxylate
SMILESC/N=C(\NCCC(F)(F)F)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23F3N4O2/c1-12(2,3)22-11(21)20-7-9(8-20)19-10(17-4)18-6-5-13(14,15)16/h9H,5-8H2,1-4H3,(H2,17,18,19)
InChIKeyUNEQWVRJEVESIS-UHFFFAOYSA-N
MW324.35 g/mol
LogP1.72
Rot. Bonds3

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

tert-butyl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]azetidine-1-carboxylate (PubChem CID 109466764) has the molecular formula C13H23F3N4O2 and a molecular weight of 324.35 g/mol. Its IUPAC name is tert-butyl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]azetidine-1-carboxylate
PubChem CID109466764
Molecular FormulaC13H23F3N4O2
Molecular Weight324.35 g/mol
Exact Mass324.18
IUPAC Nametert-butyl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]azetidine-1-carboxylate
SMILESC/N=C(\NCCC(F)(F)F)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23F3N4O2/c1-12(2,3)22-11(21)20-7-9(8-20)19-10(17-4)18-6-5-13(14,15)16/h9H,5-8H2,1-4H3,(H2,17,18,19)
InChIKeyUNEQWVRJEVESIS-UHFFFAOYSA-N
XLogP1.72
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 75432897
tert-butyl 3-(2,2-difluoroethylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 75495058
tert-butyl N-[1-[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 75514079
tert-butyl (8aR)-3-(2,2-difluoroethylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 97787869
tert-butyl (8aS)-3-(2,2-difluoroethylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 97787870
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-methyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]carbamate
CID 109376193
tert-butyl N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]carbamate
CID 109376589
tert-butyl 3-[[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465347
tert-butyl 3-[[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465348
tert-butyl 3-[[N-ethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465399

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]azetidine-1-carboxylate (CID 109466764) is tert-butyl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]azetidine-1-carboxylate is C/N=C(\NCCC(F)(F)F)NC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]azetidine-1-carboxylate?
The InChIKey is UNEQWVRJEVESIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N4O2/c1-12(2,3)22-11(21)20-7-9(8-20)19-10(17-4)18-6-5-13(14,15)16/h9H,5-8H2,1-4H3,(H2,17,18,19).
What are the key properties of tert-butyl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]azetidine-1-carboxylate has a molecular weight of 324.35 g/mol, XLogP of 1.72, 3 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-(3,3,3-trifluoropropyl)carbamimidoyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 109466764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).