tert-butyl 4-(C,N-dimethylcarbonimidoyl)piperazine-1-carboxylate

C12H23N3O2 — CID 90906459

IUPACtert-butyl 4-(C,N-dimethylcarbonimidoyl)piperazine-1-carboxylate
SMILESC/N=C(\C)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H23N3O2/c1-10(13-5)14-6-8-15(9-7-14)11(16)17-12(2,3)4/h6-9H2,1-5H3/b13-10+
InChIKeyGYPVYBWCEVZTOY-JLHYYAGUSA-N
MW241.33 g/mol
LogP1.59
Rot. Bonds

About tert-butyl 4-(C,N-dimethylcarbonimidoyl)piperazine-1-carboxylate

tert-butyl 4-(C,N-dimethylcarbonimidoyl)piperazine-1-carboxylate (PubChem CID 90906459) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is tert-butyl 4-(C,N-dimethylcarbonimidoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(C,N-dimethylcarbonimidoyl)piperazine-1-carboxylate
PubChem CID90906459
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC Nametert-butyl 4-(C,N-dimethylcarbonimidoyl)piperazine-1-carboxylate
SMILESC/N=C(\C)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H23N3O2/c1-10(13-5)14-6-8-15(9-7-14)11(16)17-12(2,3)4/h6-9H2,1-5H3/b13-10+
InChIKeyGYPVYBWCEVZTOY-JLHYYAGUSA-N
XLogP1.59
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.59
H-Bond Donors ≤ 50
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-(C,N-dimethylcarbonimidoyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(C,N-dimethylcarbonimidoyl)piperazine-1-carboxylate (CID 90906459) is tert-butyl 4-(C,N-dimethylcarbonimidoyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(C,N-dimethylcarbonimidoyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(C,N-dimethylcarbonimidoyl)piperazine-1-carboxylate is C/N=C(\C)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(C,N-dimethylcarbonimidoyl)piperazine-1-carboxylate?
The InChIKey is GYPVYBWCEVZTOY-JLHYYAGUSA-N. The full InChI is InChI=1S/C12H23N3O2/c1-10(13-5)14-6-8-15(9-7-14)11(16)17-12(2,3)4/h6-9H2,1-5H3/b13-10+.
What are the key properties of tert-butyl 4-(C,N-dimethylcarbonimidoyl)piperazine-1-carboxylate?
tert-butyl 4-(C,N-dimethylcarbonimidoyl)piperazine-1-carboxylate has a molecular weight of 241.33 g/mol, XLogP of 1.59, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(C,N-dimethylcarbonimidoyl)piperazine-1-carboxylate is sourced from PubChem (CID 90906459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).