tert-butyl 2-(methoxycarbamoyl)piperazine-1-carboxylate

C11H21N3O4 — CID 86654626

IUPACtert-butyl 2-(methoxycarbamoyl)piperazine-1-carboxylate
SMILESCONC(=O)C1CNCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H21N3O4/c1-11(2,3)18-10(16)14-6-5-12-7-8(14)9(15)13-17-4/h8,12H,5-7H2,1-4H3,(H,13,15)
InChIKeyIATUIARBYUQHTR-UHFFFAOYSA-N
MW259.31 g/mol
LogP-0.13
Rot. Bonds2

About tert-butyl 2-(methoxycarbamoyl)piperazine-1-carboxylate

tert-butyl 2-(methoxycarbamoyl)piperazine-1-carboxylate (PubChem CID 86654626) has the molecular formula C11H21N3O4 and a molecular weight of 259.31 g/mol. Its IUPAC name is tert-butyl 2-(methoxycarbamoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(methoxycarbamoyl)piperazine-1-carboxylate
PubChem CID86654626
Molecular FormulaC11H21N3O4
Molecular Weight259.31 g/mol
Exact Mass259.15
IUPAC Nametert-butyl 2-(methoxycarbamoyl)piperazine-1-carboxylate
SMILESCONC(=O)C1CNCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H21N3O4/c1-11(2,3)18-10(16)14-6-5-12-7-8(14)9(15)13-17-4/h8,12H,5-7H2,1-4H3,(H,13,15)
InChIKeyIATUIARBYUQHTR-UHFFFAOYSA-N
XLogP-0.13
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(methoxycarbamoyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-(methoxycarbamoyl)piperazine-1-carboxylate (CID 86654626) is tert-butyl 2-(methoxycarbamoyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(methoxycarbamoyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(methoxycarbamoyl)piperazine-1-carboxylate is CONC(=O)C1CNCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(methoxycarbamoyl)piperazine-1-carboxylate?
The InChIKey is IATUIARBYUQHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O4/c1-11(2,3)18-10(16)14-6-5-12-7-8(14)9(15)13-17-4/h8,12H,5-7H2,1-4H3,(H,13,15).
What are the key properties of tert-butyl 2-(methoxycarbamoyl)piperazine-1-carboxylate?
tert-butyl 2-(methoxycarbamoyl)piperazine-1-carboxylate has a molecular weight of 259.31 g/mol, XLogP of -0.13, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(methoxycarbamoyl)piperazine-1-carboxylate is sourced from PubChem (CID 86654626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).