tert-butyl N-[1-[N'-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate

C16H28N6O3 — CID 111730893

IUPACtert-butyl N-[1-[N'-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESC/N=C(\NCCc1nc(C)no1)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H28N6O3/c1-11-19-13(25-21-11)6-8-18-14(17-5)22-9-7-12(10-22)20-15(23)24-16(2,3)4/h12H,6-10H2,1-5H3,(H,17,18)(H,20,23)
InChIKeyQEFRBQPWLKUDLZ-UHFFFAOYSA-N
MW352.44 g/mol
LogP1.09
Rot. Bonds4

About tert-butyl N-[1-[N'-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[N'-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate (PubChem CID 111730893) has the molecular formula C16H28N6O3 and a molecular weight of 352.44 g/mol. Its IUPAC name is tert-butyl N-[1-[N'-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[N'-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
PubChem CID111730893
Molecular FormulaC16H28N6O3
Molecular Weight352.44 g/mol
Exact Mass352.22
IUPAC Nametert-butyl N-[1-[N'-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESC/N=C(\NCCc1nc(C)no1)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H28N6O3/c1-11-19-13(25-21-11)6-8-18-14(17-5)22-9-7-12(10-22)20-15(23)24-16(2,3)4/h12H,6-10H2,1-5H3,(H,17,18)(H,20,23)
InChIKeyQEFRBQPWLKUDLZ-UHFFFAOYSA-N
XLogP1.09
TPSA104.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[1-[N'-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730054
tert-butyl N-[1-[N'-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730069
tert-butyl N-[1-[N-[2-(2,6-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730149
tert-butyl N-[1-[N-(2-ethylsulfonylethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730849
tert-butyl 4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]piperidine-1-carboxylate
CID 103729598
tert-butyl N-[1-[N'-methyl-N-[2-(oxolan-2-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729465
tert-butyl N-[1-[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729214
tert-butyl N-[1-(N'-methyl-N-prop-2-ynylcarbamimidoyl)pyrrolidin-3-yl]carbamate
CID 111730097
tert-butyl N-[1-[N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730353
tert-butyl N-[1-[N'-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730328
tert-butyl N-[1-[N-(5-methoxypentyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729579
tert-butyl N-[1-[N'-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730335

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[N'-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[N'-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate (CID 111730893) is tert-butyl N-[1-[N'-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[N'-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[N'-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate is C/N=C(\NCCc1nc(C)no1)N1CCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[1-[N'-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
The InChIKey is QEFRBQPWLKUDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6O3/c1-11-19-13(25-21-11)6-8-18-14(17-5)22-9-7-12(10-22)20-15(23)24-16(2,3)4/h12H,6-10H2,1-5H3,(H,17,18)(H,20,23).
What are the key properties of tert-butyl N-[1-[N'-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[N'-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 352.44 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[N'-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 111730893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).