tert-butyl 4-(3-azabicyclo[3.1.0]hexan-1-ylmethylsulfonyl)piperazine-1-carboxylate

C15H27N3O4S — CID 168954107

IUPACtert-butyl 4-(3-azabicyclo[3.1.0]hexan-1-ylmethylsulfonyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)CC23CNCC2C3)CC1
InChIInChI=1S/C15H27N3O4S/c1-14(2,3)22-13(19)17-4-6-18(7-5-17)23(20,21)11-15-8-12(15)9-16-10-15/h12,16H,4-11H2,1-3H3
InChIKeyBQUIRUVXUVSLAS-UHFFFAOYSA-N
MW345.47 g/mol
LogP0.48
Rot. Bonds3

About tert-butyl 4-(3-azabicyclo[3.1.0]hexan-1-ylmethylsulfonyl)piperazine-1-carboxylate

tert-butyl 4-(3-azabicyclo[3.1.0]hexan-1-ylmethylsulfonyl)piperazine-1-carboxylate (PubChem CID 168954107) has the molecular formula C15H27N3O4S and a molecular weight of 345.47 g/mol. Its IUPAC name is tert-butyl 4-(3-azabicyclo[3.1.0]hexan-1-ylmethylsulfonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-azabicyclo[3.1.0]hexan-1-ylmethylsulfonyl)piperazine-1-carboxylate
PubChem CID168954107
Molecular FormulaC15H27N3O4S
Molecular Weight345.47 g/mol
Exact Mass345.17
IUPAC Nametert-butyl 4-(3-azabicyclo[3.1.0]hexan-1-ylmethylsulfonyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)CC23CNCC2C3)CC1
InChIInChI=1S/C15H27N3O4S/c1-14(2,3)22-13(19)17-4-6-18(7-5-17)23(20,21)11-15-8-12(15)9-16-10-15/h12,16H,4-11H2,1-3H3
InChIKeyBQUIRUVXUVSLAS-UHFFFAOYSA-N
XLogP0.48
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-azabicyclo[3.1.0]hexan-1-ylmethylsulfonyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-azabicyclo[3.1.0]hexan-1-ylmethylsulfonyl)piperazine-1-carboxylate (CID 168954107) is tert-butyl 4-(3-azabicyclo[3.1.0]hexan-1-ylmethylsulfonyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-azabicyclo[3.1.0]hexan-1-ylmethylsulfonyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-azabicyclo[3.1.0]hexan-1-ylmethylsulfonyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(S(=O)(=O)CC23CNCC2C3)CC1.
What is the InChIKey of tert-butyl 4-(3-azabicyclo[3.1.0]hexan-1-ylmethylsulfonyl)piperazine-1-carboxylate?
The InChIKey is BQUIRUVXUVSLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O4S/c1-14(2,3)22-13(19)17-4-6-18(7-5-17)23(20,21)11-15-8-12(15)9-16-10-15/h12,16H,4-11H2,1-3H3.
What are the key properties of tert-butyl 4-(3-azabicyclo[3.1.0]hexan-1-ylmethylsulfonyl)piperazine-1-carboxylate?
tert-butyl 4-(3-azabicyclo[3.1.0]hexan-1-ylmethylsulfonyl)piperazine-1-carboxylate has a molecular weight of 345.47 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-azabicyclo[3.1.0]hexan-1-ylmethylsulfonyl)piperazine-1-carboxylate is sourced from PubChem (CID 168954107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).