tert-butyl N-(N,N-dimethylcarbamimidoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C13H25N3O4 — CID 18693401

IUPACtert-butyl N-(N,N-dimethylcarbamimidoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILES[H]/N=C(\N(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H25N3O4/c1-12(2,3)19-10(17)16(9(14)15(7)8)11(18)20-13(4,5)6/h14H,1-8H3/b14-9+
InChIKeyPFBIYOBZKKYWMI-NTEUORMPSA-N
MW287.36 g/mol
LogP2.65
Rot. Bonds

About tert-butyl N-(N,N-dimethylcarbamimidoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-(N,N-dimethylcarbamimidoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 18693401) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is tert-butyl N-(N,N-dimethylcarbamimidoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(N,N-dimethylcarbamimidoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID18693401
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Nametert-butyl N-(N,N-dimethylcarbamimidoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILES[H]/N=C(\N(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H25N3O4/c1-12(2,3)19-10(17)16(9(14)15(7)8)11(18)20-13(4,5)6/h14H,1-8H3/b14-9+
InChIKeyPFBIYOBZKKYWMI-NTEUORMPSA-N
XLogP2.65
TPSA82.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.65
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,N-dimethylcarbamimidoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-(N,N-dimethylcarbamimidoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 18693401) is tert-butyl N-(N,N-dimethylcarbamimidoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-(N,N-dimethylcarbamimidoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-(N,N-dimethylcarbamimidoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is [H]/N=C(\N(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(N,N-dimethylcarbamimidoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is PFBIYOBZKKYWMI-NTEUORMPSA-N. The full InChI is InChI=1S/C13H25N3O4/c1-12(2,3)19-10(17)16(9(14)15(7)8)11(18)20-13(4,5)6/h14H,1-8H3/b14-9+.
What are the key properties of tert-butyl N-(N,N-dimethylcarbamimidoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-(N,N-dimethylcarbamimidoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 287.36 g/mol, XLogP of 2.65, 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,N-dimethylcarbamimidoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 18693401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).