tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]pentan-3-yl]carbamate

C20H38F3N5O2 — CID 109412979

IUPACtert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]pentan-3-yl]carbamate
SMILESC/N=C(/NC1CCN(CC(F)(F)F)C1)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C20H38F3N5O2/c1-14(2)16(26-18(29)30-19(3,4)5)9-10-27(7)17(24-6)25-15-8-11-28(12-15)13-20(21,22)23/h14-16H,8-13H2,1-7H3,(H,24,25)(H,26,29)
InChIKeyGKUXLTWMCQLULR-UHFFFAOYSA-N
MW437.55 g/mol
LogP3.07
Rot. Bonds7

About tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]pentan-3-yl]carbamate

tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]pentan-3-yl]carbamate (PubChem CID 109412979) has the molecular formula C20H38F3N5O2 and a molecular weight of 437.55 g/mol. Its IUPAC name is tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]pentan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]pentan-3-yl]carbamate
PubChem CID109412979
Molecular FormulaC20H38F3N5O2
Molecular Weight437.55 g/mol
Exact Mass437.30
IUPAC Nametert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]pentan-3-yl]carbamate
SMILESC/N=C(/NC1CCN(CC(F)(F)F)C1)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C20H38F3N5O2/c1-14(2)16(26-18(29)30-19(3,4)5)9-10-27(7)17(24-6)25-15-8-11-28(12-15)13-20(21,22)23/h14-16H,8-13H2,1-7H3,(H,24,25)(H,26,29)
InChIKeyGKUXLTWMCQLULR-UHFFFAOYSA-N
XLogP3.07
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 53.07
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 N-[(4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]carbamate
CID 138498545
tert-butyl N-[4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]carbamate
CID 138498658
tert-butyl N-[(3S,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]carbamate
CID 151926666
tert-butyl N-[(3R,4R)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]carbamate
CID 164791275
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-[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 3-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 109377324
Tert-butyl 3-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate
CID 109377325
ethyl N-[4-methyl-1-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]pentan-2-yl]carbamate;hydroiodide
CID 109377550
ethyl N-[4-methyl-1-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]pentan-2-yl]carbamate
CID 109377551

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]pentan-3-yl]carbamate?
The IUPAC name of 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) is tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]pentan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]pentan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]pentan-3-yl]carbamate is C/N=C(/NC1CCN(CC(F)(F)F)C1)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]pentan-3-yl]carbamate?
The InChIKey is GKUXLTWMCQLULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38F3N5O2/c1-14(2)16(26-18(29)30-19(3,4)5)9-10-27(7)17(24-6)25-15-8-11-28(12-15)13-20(21,22)23/h14-16H,8-13H2,1-7H3,(H,24,25)(H,26,29).
What are the key properties of tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]pentan-3-yl]carbamate?
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]pentan-3-yl]carbamate has a molecular weight of 437.55 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]pentan-3-yl]carbamate is sourced from PubChem (CID 109412979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).