tert-butyl 4-(3-methylsulfonyloxypropyl)piperazine-1-carboxylate

C13H26N2O5S — CID 15540662

IUPACtert-butyl 4-(3-methylsulfonyloxypropyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCOS(C)(=O)=O)CC1
InChIInChI=1S/C13H26N2O5S/c1-13(2,3)20-12(16)15-9-7-14(8-10-15)6-5-11-19-21(4,17)18/h5-11H2,1-4H3
InChIKeyFVODWHVTHJKQDH-UHFFFAOYSA-N
MW322.43 g/mol
LogP0.91
Rot. Bonds5

About tert-butyl 4-(3-methylsulfonyloxypropyl)piperazine-1-carboxylate

tert-butyl 4-(3-methylsulfonyloxypropyl)piperazine-1-carboxylate (PubChem CID 15540662) has the molecular formula C13H26N2O5S and a molecular weight of 322.43 g/mol. Its IUPAC name is tert-butyl 4-(3-methylsulfonyloxypropyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-methylsulfonyloxypropyl)piperazine-1-carboxylate
PubChem CID15540662
Molecular FormulaC13H26N2O5S
Molecular Weight322.43 g/mol
Exact Mass322.16
IUPAC Nametert-butyl 4-(3-methylsulfonyloxypropyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCOS(C)(=O)=O)CC1
InChIInChI=1S/C13H26N2O5S/c1-13(2,3)20-12(16)15-9-7-14(8-10-15)6-5-11-19-21(4,17)18/h5-11H2,1-4H3
InChIKeyFVODWHVTHJKQDH-UHFFFAOYSA-N
XLogP0.91
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-methylsulfonyloxypropyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-methylsulfonyloxypropyl)piperazine-1-carboxylate (CID 15540662) is tert-butyl 4-(3-methylsulfonyloxypropyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-methylsulfonyloxypropyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-methylsulfonyloxypropyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCCOS(C)(=O)=O)CC1.
What is the InChIKey of tert-butyl 4-(3-methylsulfonyloxypropyl)piperazine-1-carboxylate?
The InChIKey is FVODWHVTHJKQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O5S/c1-13(2,3)20-12(16)15-9-7-14(8-10-15)6-5-11-19-21(4,17)18/h5-11H2,1-4H3.
What are the key properties of tert-butyl 4-(3-methylsulfonyloxypropyl)piperazine-1-carboxylate?
tert-butyl 4-(3-methylsulfonyloxypropyl)piperazine-1-carboxylate has a molecular weight of 322.43 g/mol, XLogP of 0.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-methylsulfonyloxypropyl)piperazine-1-carboxylate is sourced from PubChem (CID 15540662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).