tert-butyl 4-(bromomethylsulfonyl)piperazine-1-carboxylate

C10H19BrN2O4S — CID 71757844

IUPACtert-butyl 4-(bromomethylsulfonyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)CBr)CC1
InChIInChI=1S/C10H19BrN2O4S/c1-10(2,3)17-9(14)12-4-6-13(7-5-12)18(15,16)8-11/h4-8H2,1-3H3
InChIKeyLVUKARQJVGPWEM-UHFFFAOYSA-N
MW343.24 g/mol
LogP1.22
Rot. Bonds2

About tert-butyl 4-(bromomethylsulfonyl)piperazine-1-carboxylate

tert-butyl 4-(bromomethylsulfonyl)piperazine-1-carboxylate (PubChem CID 71757844) has the molecular formula C10H19BrN2O4S and a molecular weight of 343.24 g/mol. Its IUPAC name is tert-butyl 4-(bromomethylsulfonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(bromomethylsulfonyl)piperazine-1-carboxylate
PubChem CID71757844
Molecular FormulaC10H19BrN2O4S
Molecular Weight343.24 g/mol
Exact Mass342.02
IUPAC Nametert-butyl 4-(bromomethylsulfonyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)CBr)CC1
InChIInChI=1S/C10H19BrN2O4S/c1-10(2,3)17-9(14)12-4-6-13(7-5-12)18(15,16)8-11/h4-8H2,1-3H3
InChIKeyLVUKARQJVGPWEM-UHFFFAOYSA-N
XLogP1.22
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.24
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(bromomethylsulfonyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(bromomethylsulfonyl)piperazine-1-carboxylate (CID 71757844) is tert-butyl 4-(bromomethylsulfonyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(bromomethylsulfonyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(bromomethylsulfonyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(S(=O)(=O)CBr)CC1.
What is the InChIKey of tert-butyl 4-(bromomethylsulfonyl)piperazine-1-carboxylate?
The InChIKey is LVUKARQJVGPWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrN2O4S/c1-10(2,3)17-9(14)12-4-6-13(7-5-12)18(15,16)8-11/h4-8H2,1-3H3.
What are the key properties of tert-butyl 4-(bromomethylsulfonyl)piperazine-1-carboxylate?
tert-butyl 4-(bromomethylsulfonyl)piperazine-1-carboxylate has a molecular weight of 343.24 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(bromomethylsulfonyl)piperazine-1-carboxylate is sourced from PubChem (CID 71757844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).