tert-butyl N-methyl-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C12H23N3O4 — CID 54323354

IUPACtert-butyl N-methyl-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCN(C(=O)OC(C)(C)C)C(N)=NC(=O)OC(C)(C)C
InChIInChI=1S/C12H23N3O4/c1-11(2,3)18-9(16)14-8(13)15(7)10(17)19-12(4,5)6/h1-7H3,(H2,13,14,16)
InChIKeyJWYQCJYORLRXPT-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.10
Rot. Bonds

About tert-butyl N-methyl-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-methyl-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 54323354) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID54323354
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Nametert-butyl N-methyl-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCN(C(=O)OC(C)(C)C)C(N)=NC(=O)OC(C)(C)C
InChIInChI=1S/C12H23N3O4/c1-11(2,3)18-9(16)14-8(13)15(7)10(17)19-12(4,5)6/h1-7H3,(H2,13,14,16)
InChIKeyJWYQCJYORLRXPT-UHFFFAOYSA-N
XLogP2.10
TPSA94.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.10
H-Bond Donors ≤ 51
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

N,N'-Di-Boc-guanidine
CID 4124838
di-Boc-guanidine
CID 9648359
CID 6015980
CID 6015980
Tri-boc-guanidine
CID 57268118
tert-butyl N-[N'-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 17799806
tert-butyl N-(N,N-dimethylcarbamimidoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 18693401
tert-butyl N-[N,N-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-methylcarbamate
CID 18783427
tert-butyl N-(N'-methylcarbamimidoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 19699347
tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 19699555
tert-butyl N-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-methylcarbamate
CID 22864908
Ethyl bis-Boc-Guanidine
CID 53718345
tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 53741571

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 54323354) is tert-butyl N-methyl-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CN(C(=O)OC(C)(C)C)C(N)=NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is JWYQCJYORLRXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-11(2,3)18-9(16)14-8(13)15(7)10(17)19-12(4,5)6/h1-7H3,(H2,13,14,16).
What are the key properties of tert-butyl N-methyl-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-methyl-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 273.33 g/mol, XLogP of 2.10, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 54323354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).