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

C14H27N3O4 — CID 15284363

IUPACtert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-propan-2-ylcarbamimidoyl]carbamate
SMILESCC(C)N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H27N3O4/c1-9(2)15-10(16-11(18)20-13(3,4)5)17-12(19)21-14(6,7)8/h9H,1-8H3,(H2,15,16,17,18,19)
InChIKeyWWHXPSMYFKDOLN-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.80
Rot. Bonds1

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

tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-propan-2-ylcarbamimidoyl]carbamate (PubChem CID 15284363) has the molecular formula C14H27N3O4 and a molecular weight of 301.39 g/mol. Its IUPAC name is tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-propan-2-ylcarbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-propan-2-ylcarbamimidoyl]carbamate
PubChem CID15284363
Molecular FormulaC14H27N3O4
Molecular Weight301.39 g/mol
Exact Mass301.20
IUPAC Nametert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-propan-2-ylcarbamimidoyl]carbamate
SMILESCC(C)N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H27N3O4/c1-9(2)15-10(16-11(18)20-13(3,4)5)17-12(19)21-14(6,7)8/h9H,1-8H3,(H2,15,16,17,18,19)
InChIKeyWWHXPSMYFKDOLN-UHFFFAOYSA-N
XLogP2.80
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.80
H-Bond Donors ≤ 52
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-[(2-methylpropan-2-yl)oxycarbonyl]-N'-propan-2-ylcarbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-propan-2-ylcarbamimidoyl]carbamate (CID 15284363) is tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-propan-2-ylcarbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-propan-2-ylcarbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-propan-2-ylcarbamimidoyl]carbamate is CC(C)N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-propan-2-ylcarbamimidoyl]carbamate?
The InChIKey is WWHXPSMYFKDOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O4/c1-9(2)15-10(16-11(18)20-13(3,4)5)17-12(19)21-14(6,7)8/h9H,1-8H3,(H2,15,16,17,18,19).
What are the key properties of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-propan-2-ylcarbamimidoyl]carbamate?
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-propan-2-ylcarbamimidoyl]carbamate has a molecular weight of 301.39 g/mol, XLogP of 2.80, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-propan-2-ylcarbamimidoyl]carbamate is sourced from PubChem (CID 15284363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).