tert-butyl N-[1-(N'-methyl-N-prop-2-ynylcarbamimidoyl)pyrrolidin-3-yl]carbamate

C14H24N4O2 — CID 111730097

IUPACtert-butyl N-[1-(N'-methyl-N-prop-2-ynylcarbamimidoyl)pyrrolidin-3-yl]carbamate
SMILESC#CCN/C(=N\C)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H24N4O2/c1-6-8-16-12(15-5)18-9-7-11(10-18)17-13(19)20-14(2,3)4/h1,11H,7-10H2,2-5H3,(H,15,16)(H,17,19)
InChIKeyXPKWBAIJBXHDMD-UHFFFAOYSA-N
MW280.37 g/mol
LogP0.79
Rot. Bonds2

About tert-butyl N-[1-(N'-methyl-N-prop-2-ynylcarbamimidoyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[1-(N'-methyl-N-prop-2-ynylcarbamimidoyl)pyrrolidin-3-yl]carbamate (PubChem CID 111730097) has the molecular formula C14H24N4O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is tert-butyl N-[1-(N'-methyl-N-prop-2-ynylcarbamimidoyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(N'-methyl-N-prop-2-ynylcarbamimidoyl)pyrrolidin-3-yl]carbamate
PubChem CID111730097
Molecular FormulaC14H24N4O2
Molecular Weight280.37 g/mol
Exact Mass280.19
IUPAC Nametert-butyl N-[1-(N'-methyl-N-prop-2-ynylcarbamimidoyl)pyrrolidin-3-yl]carbamate
SMILESC#CCN/C(=N\C)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H24N4O2/c1-6-8-16-12(15-5)18-9-7-11(10-18)17-13(19)20-14(2,3)4/h1,11H,7-10H2,2-5H3,(H,15,16)(H,17,19)
InChIKeyXPKWBAIJBXHDMD-UHFFFAOYSA-N
XLogP0.79
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(N'-methyl-N-prop-2-enylcarbamimidoyl)pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729098
tert-butyl N-[1-(N-ethyl-N'-prop-2-ynylcarbamimidoyl)pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729672
tert-butyl N-[1-[N-(2-ethylsulfonylethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730849
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-(5-methoxypentyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729579
tert-butyl N-[(3S)-1-(prop-2-ynylcarbamoyl)piperidin-3-yl]carbamate
CID 94193162
tert-butyl N-[1-[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111978224
tert-butyl N-[1-[N-[2-[2-methoxyethyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729253
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-(4-morpholin-4-ylbutyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730905
tert-butyl N-[1-[N-[2-[butan-2-yl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730102
tert-butyl N-[1-[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111993683

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(N'-methyl-N-prop-2-ynylcarbamimidoyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(N'-methyl-N-prop-2-ynylcarbamimidoyl)pyrrolidin-3-yl]carbamate (CID 111730097) is tert-butyl N-[1-(N'-methyl-N-prop-2-ynylcarbamimidoyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(N'-methyl-N-prop-2-ynylcarbamimidoyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(N'-methyl-N-prop-2-ynylcarbamimidoyl)pyrrolidin-3-yl]carbamate is C#CCN/C(=N\C)N1CCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[1-(N'-methyl-N-prop-2-ynylcarbamimidoyl)pyrrolidin-3-yl]carbamate?
The InChIKey is XPKWBAIJBXHDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2/c1-6-8-16-12(15-5)18-9-7-11(10-18)17-13(19)20-14(2,3)4/h1,11H,7-10H2,2-5H3,(H,15,16)(H,17,19).
What are the key properties of tert-butyl N-[1-(N'-methyl-N-prop-2-ynylcarbamimidoyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-(N'-methyl-N-prop-2-ynylcarbamimidoyl)pyrrolidin-3-yl]carbamate has a molecular weight of 280.37 g/mol, XLogP of 0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(N'-methyl-N-prop-2-ynylcarbamimidoyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 111730097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).