tert-butyl 4-butanimidoylpiperazine-1-carboxylate

C13H25N3O2 — CID 143517285

IUPACtert-butyl 4-butanimidoylpiperazine-1-carboxylate
SMILES[H]/N=C(\CCC)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H25N3O2/c1-5-6-11(14)15-7-9-16(10-8-15)12(17)18-13(2,3)4/h14H,5-10H2,1-4H3/b14-11+
InChIKeyVNJVWKQNLQKPOT-SDNWHVSQSA-N
MW255.36 g/mol
LogP2.32
Rot. Bonds2

About tert-butyl 4-butanimidoylpiperazine-1-carboxylate

tert-butyl 4-butanimidoylpiperazine-1-carboxylate (PubChem CID 143517285) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is tert-butyl 4-butanimidoylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-butanimidoylpiperazine-1-carboxylate
PubChem CID143517285
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC Nametert-butyl 4-butanimidoylpiperazine-1-carboxylate
SMILES[H]/N=C(\CCC)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H25N3O2/c1-5-6-11(14)15-7-9-16(10-8-15)12(17)18-13(2,3)4/h14H,5-10H2,1-4H3/b14-11+
InChIKeyVNJVWKQNLQKPOT-SDNWHVSQSA-N
XLogP2.32
TPSA56.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.32
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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Related Compounds

Tert-butyl 3-imino-5-methyl-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate
CID 144563746
Tert-butyl 3-ethyl-5-imino-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate
CID 144563749
Tert-butyl 5-ethyl-3-imino-2-methyl-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate
CID 144563767
Tert-butyl 4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate
CID 131701369
Tert-butyl 5-(methylamino)-1,2,3,6-tetrahydropyrazine-1-carboxylate
CID 136762902
Tert-butyl 4-ethanimidoylpiperazine-1-carboxylate
CID 23401061
Tert-butyl 2-carbamimidoylpiperidine-1-carboxylate
CID 50986444
Tert-butyl 4-(iminomethyl)piperazine-1-carboxylate;tungsten
CID 58852050
Tert-butyl 4-methanimidoylpiperazine-1-carboxylate
CID 58852051
Tert-butyl 4-ethanimidoylpiperazine-1-carboxylate;hydrobromide
CID 69132067
Tert-butyl 4-carbonobromidimidoyl-3-iminopiperazine-1-carboxylate
CID 88906244
tert-butyl (3S)-4-butanimidoyl-3-methylpiperazine-1-carboxylate
CID 89336937

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-butanimidoylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-butanimidoylpiperazine-1-carboxylate (CID 143517285) is tert-butyl 4-butanimidoylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-butanimidoylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-butanimidoylpiperazine-1-carboxylate is [H]/N=C(\CCC)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-butanimidoylpiperazine-1-carboxylate?
The InChIKey is VNJVWKQNLQKPOT-SDNWHVSQSA-N. The full InChI is InChI=1S/C13H25N3O2/c1-5-6-11(14)15-7-9-16(10-8-15)12(17)18-13(2,3)4/h14H,5-10H2,1-4H3/b14-11+.
What are the key properties of tert-butyl 4-butanimidoylpiperazine-1-carboxylate?
tert-butyl 4-butanimidoylpiperazine-1-carboxylate has a molecular weight of 255.36 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-butanimidoylpiperazine-1-carboxylate is sourced from PubChem (CID 143517285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).