tert-butyl N-[1-(N,N'-dimethylcarbamimidoyl)pyrrolidin-3-yl]-N-methylcarbamate

C13H26N4O2 — CID 75496357

IUPACtert-butyl N-[1-(N,N'-dimethylcarbamimidoyl)pyrrolidin-3-yl]-N-methylcarbamate
SMILESC/N=C(\NC)N1CCC(N(C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H26N4O2/c1-13(2,3)19-12(18)16(6)10-7-8-17(9-10)11(14-4)15-5/h10H,7-9H2,1-6H3,(H,14,15)
InChIKeyPORYAYJHRWKLDS-UHFFFAOYSA-N
MW270.38 g/mol
LogP1.13
Rot. Bonds1

About tert-butyl N-[1-(N,N'-dimethylcarbamimidoyl)pyrrolidin-3-yl]-N-methylcarbamate

tert-butyl N-[1-(N,N'-dimethylcarbamimidoyl)pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 75496357) has the molecular formula C13H26N4O2 and a molecular weight of 270.38 g/mol. Its IUPAC name is tert-butyl N-[1-(N,N'-dimethylcarbamimidoyl)pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(N,N'-dimethylcarbamimidoyl)pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID75496357
Molecular FormulaC13H26N4O2
Molecular Weight270.38 g/mol
Exact Mass270.21
IUPAC Nametert-butyl N-[1-(N,N'-dimethylcarbamimidoyl)pyrrolidin-3-yl]-N-methylcarbamate
SMILESC/N=C(\NC)N1CCC(N(C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H26N4O2/c1-13(2,3)19-12(18)16(6)10-7-8-17(9-10)11(14-4)15-5/h10H,7-9H2,1-6H3,(H,14,15)
InChIKeyPORYAYJHRWKLDS-UHFFFAOYSA-N
XLogP1.13
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 66566130
tert-butyl N-(1-benzoylpyrrolidin-3-yl)-N-methylcarbamate
CID 71862110
methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamic acid
CID 77225686
tert-butyl 4-[methoxycarbonyl(methyl)amino]piperidine-1-carboxylate
CID 18187514
tert-butyl N-cyclopropyl-N-[2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]carbamate
CID 111145282
methyl 4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carbonyl]cyclohexane-1-carboxylate
CID 175871812
tert-butyl N-methyl-N-[4-(methylamino)cyclohexyl]carbamate;hydrochloride
CID 18397394
tert-butyl N-methyl-N-(1-propylpiperidin-4-yl)carbamate
CID 63714385
tert-butyl N-methyl-N-(1-prop-2-enoylazetidin-3-yl)carbamate
CID 146121110
tert-butyl 3-[carbamoyl(methyl)amino]pyrrolidine-1-carboxylate
CID 66758447
tert-butyl N-methyl-N-[1-(3-methylfuran-2-carbonyl)pyrrolidin-3-yl]carbamate
CID 71862106
benzyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 46835598

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(N,N'-dimethylcarbamimidoyl)pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-(N,N'-dimethylcarbamimidoyl)pyrrolidin-3-yl]-N-methylcarbamate (CID 75496357) is tert-butyl N-[1-(N,N'-dimethylcarbamimidoyl)pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-(N,N'-dimethylcarbamimidoyl)pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-(N,N'-dimethylcarbamimidoyl)pyrrolidin-3-yl]-N-methylcarbamate is C/N=C(\NC)N1CCC(N(C)C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[1-(N,N'-dimethylcarbamimidoyl)pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is PORYAYJHRWKLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O2/c1-13(2,3)19-12(18)16(6)10-7-8-17(9-10)11(14-4)15-5/h10H,7-9H2,1-6H3,(H,14,15).
What are the key properties of tert-butyl N-[1-(N,N'-dimethylcarbamimidoyl)pyrrolidin-3-yl]-N-methylcarbamate?
tert-butyl N-[1-(N,N'-dimethylcarbamimidoyl)pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 270.38 g/mol, XLogP of 1.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(N,N'-dimethylcarbamimidoyl)pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 75496357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).