tert-butyl 4-ethanimidoylpiperazine-1-carboxylate;hydrobromide

C11H22BrN3O2 — CID 69132067

IUPACtert-butyl 4-ethanimidoylpiperazine-1-carboxylate;hydrobromide
SMILESBr.[H]/N=C(\C)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C11H21N3O2.BrH/c1-9(12)13-5-7-14(8-6-13)10(15)16-11(2,3)4;/h12H,5-8H2,1-4H3;1H/b12-9+;
InChIKeyRNPMBJJXGRQWNI-NBYYMMLRSA-N
MW308.22 g/mol
LogP2.11
Rot. Bonds

About tert-butyl 4-ethanimidoylpiperazine-1-carboxylate;hydrobromide

tert-butyl 4-ethanimidoylpiperazine-1-carboxylate;hydrobromide (PubChem CID 69132067) has the molecular formula C11H22BrN3O2 and a molecular weight of 308.22 g/mol. Its IUPAC name is tert-butyl 4-ethanimidoylpiperazine-1-carboxylate;hydrobromide.

Molecular Properties

Compound Nametert-butyl 4-ethanimidoylpiperazine-1-carboxylate;hydrobromide
PubChem CID69132067
Molecular FormulaC11H22BrN3O2
Molecular Weight308.22 g/mol
Exact Mass307.09
IUPAC Nametert-butyl 4-ethanimidoylpiperazine-1-carboxylate;hydrobromide
SMILESBr.[H]/N=C(\C)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C11H21N3O2.BrH/c1-9(12)13-5-7-14(8-6-13)10(15)16-11(2,3)4;/h12H,5-8H2,1-4H3;1H/b12-9+;
InChIKeyRNPMBJJXGRQWNI-NBYYMMLRSA-N
XLogP2.11
TPSA56.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-ethanimidoylpiperazine-1-carboxylate;hydrobromide?
The IUPAC name of tert-butyl 4-ethanimidoylpiperazine-1-carboxylate;hydrobromide (CID 69132067) is tert-butyl 4-ethanimidoylpiperazine-1-carboxylate;hydrobromide.
What is the SMILES notation for tert-butyl 4-ethanimidoylpiperazine-1-carboxylate;hydrobromide?
The canonical SMILES for tert-butyl 4-ethanimidoylpiperazine-1-carboxylate;hydrobromide is Br.[H]/N=C(\C)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-ethanimidoylpiperazine-1-carboxylate;hydrobromide?
The InChIKey is RNPMBJJXGRQWNI-NBYYMMLRSA-N. The full InChI is InChI=1S/C11H21N3O2.BrH/c1-9(12)13-5-7-14(8-6-13)10(15)16-11(2,3)4;/h12H,5-8H2,1-4H3;1H/b12-9+;.
What are the key properties of tert-butyl 4-ethanimidoylpiperazine-1-carboxylate;hydrobromide?
tert-butyl 4-ethanimidoylpiperazine-1-carboxylate;hydrobromide has a molecular weight of 308.22 g/mol, XLogP of 2.11, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-ethanimidoylpiperazine-1-carboxylate;hydrobromide is sourced from PubChem (CID 69132067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).