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

C12H23N3O4 — CID 19699347

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

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

tert-butyl N-(N'-methylcarbamimidoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 19699347) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is tert-butyl N-(N'-methylcarbamimidoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(N'-methylcarbamimidoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID19699347
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Nametert-butyl N-(N'-methylcarbamimidoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESC/N=C(\N)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23N3O4/c1-11(2,3)18-9(16)15(8(13)14-7)10(17)19-12(4,5)6/h1-7H3,(H2,13,14)
InChIKeyVXFJRDONXHJECU-UHFFFAOYSA-N
XLogP2.10
TPSA94.22 Ų
H-Bond Donors1
H-Bond Acceptors5
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 ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(N'-methylcarbamimidoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-(N'-methylcarbamimidoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 19699347) is tert-butyl N-(N'-methylcarbamimidoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-(N'-methylcarbamimidoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-(N'-methylcarbamimidoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is C/N=C(\N)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(N'-methylcarbamimidoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is VXFJRDONXHJECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-11(2,3)18-9(16)15(8(13)14-7)10(17)19-12(4,5)6/h1-7H3,(H2,13,14).
What are the key properties of tert-butyl N-(N'-methylcarbamimidoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-(N'-methylcarbamimidoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 273.33 g/mol, XLogP of 2.10, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(N'-methylcarbamimidoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 19699347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).