tert-butyl 4-(2-iodoacetyl)piperazine-1-carboxylate;1-piperazin-1-ylethanone

C17H31IN4O4 — CID 67174981

IUPACtert-butyl 4-(2-iodoacetyl)piperazine-1-carboxylate;1-piperazin-1-ylethanone
SMILESCC(=O)N1CCNCC1.CC(C)(C)OC(=O)N1CCN(C(=O)CI)CC1
InChIInChI=1S/C11H19IN2O3.C6H12N2O/c1-11(2,3)17-10(16)14-6-4-13(5-7-14)9(15)8-12;1-6(9)8-4-2-7-3-5-8/h4-8H2,1-3H3;7H,2-5H2,1H3
InChIKeyBOEUECUHUCWGOB-UHFFFAOYSA-N
MW482.36 g/mol
LogP0.94
Rot. Bonds1

About tert-butyl 4-(2-iodoacetyl)piperazine-1-carboxylate;1-piperazin-1-ylethanone

tert-butyl 4-(2-iodoacetyl)piperazine-1-carboxylate;1-piperazin-1-ylethanone (PubChem CID 67174981) has the molecular formula C17H31IN4O4 and a molecular weight of 482.36 g/mol. Its IUPAC name is tert-butyl 4-(2-iodoacetyl)piperazine-1-carboxylate;1-piperazin-1-ylethanone.

Molecular Properties

Compound Nametert-butyl 4-(2-iodoacetyl)piperazine-1-carboxylate;1-piperazin-1-ylethanone
PubChem CID67174981
Molecular FormulaC17H31IN4O4
Molecular Weight482.36 g/mol
Exact Mass482.14
IUPAC Nametert-butyl 4-(2-iodoacetyl)piperazine-1-carboxylate;1-piperazin-1-ylethanone
SMILESCC(=O)N1CCNCC1.CC(C)(C)OC(=O)N1CCN(C(=O)CI)CC1
InChIInChI=1S/C11H19IN2O3.C6H12N2O/c1-11(2,3)17-10(16)14-6-4-13(5-7-14)9(15)8-12;1-6(9)8-4-2-7-3-5-8/h4-8H2,1-3H3;7H,2-5H2,1H3
InChIKeyBOEUECUHUCWGOB-UHFFFAOYSA-N
XLogP0.94
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.36
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-iodoacetyl)piperazine-1-carboxylate;1-piperazin-1-ylethanone?
The IUPAC name of tert-butyl 4-(2-iodoacetyl)piperazine-1-carboxylate;1-piperazin-1-ylethanone (CID 67174981) is tert-butyl 4-(2-iodoacetyl)piperazine-1-carboxylate;1-piperazin-1-ylethanone.
What is the SMILES notation for tert-butyl 4-(2-iodoacetyl)piperazine-1-carboxylate;1-piperazin-1-ylethanone?
The canonical SMILES for tert-butyl 4-(2-iodoacetyl)piperazine-1-carboxylate;1-piperazin-1-ylethanone is CC(=O)N1CCNCC1.CC(C)(C)OC(=O)N1CCN(C(=O)CI)CC1.
What is the InChIKey of tert-butyl 4-(2-iodoacetyl)piperazine-1-carboxylate;1-piperazin-1-ylethanone?
The InChIKey is BOEUECUHUCWGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19IN2O3.C6H12N2O/c1-11(2,3)17-10(16)14-6-4-13(5-7-14)9(15)8-12;1-6(9)8-4-2-7-3-5-8/h4-8H2,1-3H3;7H,2-5H2,1H3.
What are the key properties of tert-butyl 4-(2-iodoacetyl)piperazine-1-carboxylate;1-piperazin-1-ylethanone?
tert-butyl 4-(2-iodoacetyl)piperazine-1-carboxylate;1-piperazin-1-ylethanone has a molecular weight of 482.36 g/mol, XLogP of 0.94, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-iodoacetyl)piperazine-1-carboxylate;1-piperazin-1-ylethanone is sourced from PubChem (CID 67174981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).