ethyl 2-sulfooxypiperazine-1-carboxylate

C7H14N2O6S — CID 141303881

IUPACethyl 2-sulfooxypiperazine-1-carboxylate
SMILESCCOC(=O)N1CCNCC1OS(=O)(=O)O
InChIInChI=1S/C7H14N2O6S/c1-2-14-7(10)9-4-3-8-5-6(9)15-16(11,12)13/h6,8H,2-5H2,1H3,(H,11,12,13)
InChIKeyKETHMSQIIFWHOD-UHFFFAOYSA-N
MW254.26 g/mol
LogP-0.81
Rot. Bonds3

About ethyl 2-sulfooxypiperazine-1-carboxylate

ethyl 2-sulfooxypiperazine-1-carboxylate (PubChem CID 141303881) has the molecular formula C7H14N2O6S and a molecular weight of 254.26 g/mol. Its IUPAC name is ethyl 2-sulfooxypiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-sulfooxypiperazine-1-carboxylate
PubChem CID141303881
Molecular FormulaC7H14N2O6S
Molecular Weight254.26 g/mol
Exact Mass254.06
IUPAC Nameethyl 2-sulfooxypiperazine-1-carboxylate
SMILESCCOC(=O)N1CCNCC1OS(=O)(=O)O
InChIInChI=1S/C7H14N2O6S/c1-2-14-7(10)9-4-3-8-5-6(9)15-16(11,12)13/h6,8H,2-5H2,1H3,(H,11,12,13)
InChIKeyKETHMSQIIFWHOD-UHFFFAOYSA-N
XLogP-0.81
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-sulfooxypiperazine-1-carboxylate?
The IUPAC name of ethyl 2-sulfooxypiperazine-1-carboxylate (CID 141303881) is ethyl 2-sulfooxypiperazine-1-carboxylate.
What is the SMILES notation for ethyl 2-sulfooxypiperazine-1-carboxylate?
The canonical SMILES for ethyl 2-sulfooxypiperazine-1-carboxylate is CCOC(=O)N1CCNCC1OS(=O)(=O)O.
What is the InChIKey of ethyl 2-sulfooxypiperazine-1-carboxylate?
The InChIKey is KETHMSQIIFWHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O6S/c1-2-14-7(10)9-4-3-8-5-6(9)15-16(11,12)13/h6,8H,2-5H2,1H3,(H,11,12,13).
What are the key properties of ethyl 2-sulfooxypiperazine-1-carboxylate?
ethyl 2-sulfooxypiperazine-1-carboxylate has a molecular weight of 254.26 g/mol, XLogP of -0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-sulfooxypiperazine-1-carboxylate is sourced from PubChem (CID 141303881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).