tert-butyl 4-(2-isocyanoacetyl)piperazine-1-carboxylate

C12H19N3O3 — CID 86626953

IUPACtert-butyl 4-(2-isocyanoacetyl)piperazine-1-carboxylate
SMILES[C-]#[N+]CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H19N3O3/c1-12(2,3)18-11(17)15-7-5-14(6-8-15)10(16)9-13-4/h5-9H2,1-3H3
InChIKeyZEOYRTRHMWHDME-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.98
Rot. Bonds1

About tert-butyl 4-(2-isocyanoacetyl)piperazine-1-carboxylate

tert-butyl 4-(2-isocyanoacetyl)piperazine-1-carboxylate (PubChem CID 86626953) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is tert-butyl 4-(2-isocyanoacetyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-isocyanoacetyl)piperazine-1-carboxylate
PubChem CID86626953
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Nametert-butyl 4-(2-isocyanoacetyl)piperazine-1-carboxylate
SMILES[C-]#[N+]CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H19N3O3/c1-12(2,3)18-11(17)15-7-5-14(6-8-15)10(16)9-13-4/h5-9H2,1-3H3
InChIKeyZEOYRTRHMWHDME-UHFFFAOYSA-N
XLogP0.98
TPSA54.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-isocyanoacetyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-isocyanoacetyl)piperazine-1-carboxylate (CID 86626953) is tert-butyl 4-(2-isocyanoacetyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-isocyanoacetyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-isocyanoacetyl)piperazine-1-carboxylate is [C-]#[N+]CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(2-isocyanoacetyl)piperazine-1-carboxylate?
The InChIKey is ZEOYRTRHMWHDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-12(2,3)18-11(17)15-7-5-14(6-8-15)10(16)9-13-4/h5-9H2,1-3H3.
What are the key properties of tert-butyl 4-(2-isocyanoacetyl)piperazine-1-carboxylate?
tert-butyl 4-(2-isocyanoacetyl)piperazine-1-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 0.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-isocyanoacetyl)piperazine-1-carboxylate is sourced from PubChem (CID 86626953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).