tert-butyl 3-[[N-ethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate

C18H32F3N5O2 — CID 109465400

IUPACtert-butyl 3-[[N-ethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate
SMILESCCN/C(=N\CC1CCN(CC(F)(F)F)C1)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H32F3N5O2/c1-5-22-15(23-8-13-6-7-25(9-13)12-18(19,20)21)24-14-10-26(11-14)16(27)28-17(2,3)4/h13-14H,5-12H2,1-4H3,(H2,22,23,24)
InChIKeyARBYNPMKJNRQTO-UHFFFAOYSA-N
MW407.48 g/mol
LogP2.05
Rot. Bonds5

About tert-butyl 3-[[N-ethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate

tert-butyl 3-[[N-ethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate (PubChem CID 109465400) has the molecular formula C18H32F3N5O2 and a molecular weight of 407.48 g/mol. Its IUPAC name is tert-butyl 3-[[N-ethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[N-ethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate
PubChem CID109465400
Molecular FormulaC18H32F3N5O2
Molecular Weight407.48 g/mol
Exact Mass407.25
IUPAC Nametert-butyl 3-[[N-ethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate
SMILESCCN/C(=N\CC1CCN(CC(F)(F)F)C1)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H32F3N5O2/c1-5-22-15(23-8-13-6-7-25(9-13)12-18(19,20)21)24-14-10-26(11-14)16(27)28-17(2,3)4/h13-14H,5-12H2,1-4H3,(H2,22,23,24)
InChIKeyARBYNPMKJNRQTO-UHFFFAOYSA-N
XLogP2.05
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 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'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109394947
tert-butyl N-[2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]ethyl]-N-propylcarbamate
CID 109394948
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
CID 109412978
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]pentan-3-yl]carbamate
CID 109412979
tert-butyl 3-[[N-ethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465399
tert-butyl 3-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465703
tert-butyl 3-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465704
tert-butyl 3-[[N'-methyl-N-(5,5,5-trifluoropentyl)carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465886

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N-ethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[N-ethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate (CID 109465400) is tert-butyl 3-[[N-ethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[N-ethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[N-ethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate is CCN/C(=N\CC1CCN(CC(F)(F)F)C1)NC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[N-ethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate?
The InChIKey is ARBYNPMKJNRQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32F3N5O2/c1-5-22-15(23-8-13-6-7-25(9-13)12-18(19,20)21)24-14-10-26(11-14)16(27)28-17(2,3)4/h13-14H,5-12H2,1-4H3,(H2,22,23,24).
What are the key properties of tert-butyl 3-[[N-ethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[N-ethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate has a molecular weight of 407.48 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N-ethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 109465400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).