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

C16H28F3N5O2 — CID 109466116

IUPACtert-butyl 3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]azetidine-1-carboxylate
SMILESC/N=C(/NC1CCN(CC(F)(F)F)C1)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H28F3N5O2/c1-15(2,3)26-14(25)24-8-12(9-24)22-13(20-4)21-11-5-6-23(7-11)10-16(17,18)19/h11-12H,5-10H2,1-4H3,(H2,20,21,22)
InChIKeyFIMGJESPVNBLAJ-UHFFFAOYSA-N
MW379.43 g/mol
LogP1.41
Rot. Bonds3

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

tert-butyl 3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]azetidine-1-carboxylate (PubChem CID 109466116) has the molecular formula C16H28F3N5O2 and a molecular weight of 379.43 g/mol. Its IUPAC name is tert-butyl 3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]azetidine-1-carboxylate
PubChem CID109466116
Molecular FormulaC16H28F3N5O2
Molecular Weight379.43 g/mol
Exact Mass379.22
IUPAC Nametert-butyl 3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]azetidine-1-carboxylate
SMILESC/N=C(/NC1CCN(CC(F)(F)F)C1)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H28F3N5O2/c1-15(2,3)26-14(25)24-8-12(9-24)22-13(20-4)21-11-5-6-23(7-11)10-16(17,18)19/h11-12H,5-10H2,1-4H3,(H2,20,21,22)
InChIKeyFIMGJESPVNBLAJ-UHFFFAOYSA-N
XLogP1.41
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 51.41
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 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-[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'-[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-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]azetidine-1-carboxylate (CID 109466116) is tert-butyl 3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]azetidine-1-carboxylate is C/N=C(/NC1CCN(CC(F)(F)F)C1)NC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]azetidine-1-carboxylate?
The InChIKey is FIMGJESPVNBLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F3N5O2/c1-15(2,3)26-14(25)24-8-12(9-24)22-13(20-4)21-11-5-6-23(7-11)10-16(17,18)19/h11-12H,5-10H2,1-4H3,(H2,20,21,22).
What are the key properties of tert-butyl 3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]azetidine-1-carboxylate has a molecular weight of 379.43 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 109466116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).