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

C17H30F3N5O2 — CID 111730401

IUPACtert-butyl N-[1-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESC/N=C(/NC1CCN(CC(F)(F)F)C1)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H30F3N5O2/c1-16(2,3)27-15(26)23-13-6-8-25(10-13)14(21-4)22-12-5-7-24(9-12)11-17(18,19)20/h12-13H,5-11H2,1-4H3,(H,21,22)(H,23,26)
InChIKeyWMORADVGUVKODH-UHFFFAOYSA-N
MW393.45 g/mol
LogP1.80
Rot. Bonds3

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

tert-butyl N-[1-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]pyrrolidin-3-yl]carbamate (PubChem CID 111730401) has the molecular formula C17H30F3N5O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is tert-butyl N-[1-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]pyrrolidin-3-yl]carbamate
PubChem CID111730401
Molecular FormulaC17H30F3N5O2
Molecular Weight393.45 g/mol
Exact Mass393.24
IUPAC Nametert-butyl N-[1-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESC/N=C(/NC1CCN(CC(F)(F)F)C1)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H30F3N5O2/c1-16(2,3)27-15(26)23-13-6-8-25(10-13)14(21-4)22-12-5-7-24(9-12)11-17(18,19)20/h12-13H,5-11H2,1-4H3,(H,21,22)(H,23,26)
InChIKeyWMORADVGUVKODH-UHFFFAOYSA-N
XLogP1.80
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 51.80
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

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tert-Butyl 2-(trifluoromethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5(1H)-carboxylate
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tert-butyl N-[(2S)-1-[[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-pyrrolidin-1-ium-1-ylidenemethyl]amino]propan-2-yl]carbamate
CID 135014457
tert-butyl N-methyl-N-[1-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]carbamate
CID 21034344
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-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]carbamate
CID 109376313
tert-butyl N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]carbamate
CID 109379262
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]pyrrolidin-3-yl]carbamate (CID 111730401) is tert-butyl N-[1-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]pyrrolidin-3-yl]carbamate is C/N=C(/NC1CCN(CC(F)(F)F)C1)N1CCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[1-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
The InChIKey is WMORADVGUVKODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30F3N5O2/c1-16(2,3)27-15(26)23-13-6-8-25(10-13)14(21-4)22-12-5-7-24(9-12)11-17(18,19)20/h12-13H,5-11H2,1-4H3,(H,21,22)(H,23,26).
What are the key properties of tert-butyl N-[1-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 393.45 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 111730401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).