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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Related Compounds

ethyl 2-methylpiperazine-1-carboxylate;hydrochloride
CID 118918526
tert-butyl (2R)-2-ethoxypiperazine-1-carboxylate
CID 175607983
ethyl piperazine-1-carboxylate;sulfuric acid
CID 69107916
butyl (2R)-2-methylpiperazine-1-carboxylate
CID 70918230
ethyl 2-benzylpiperazine-1-carboxylate
CID 70103496
2-ethylsulfonyl-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119472127
ethyl 2-(2-methylpiperazin-1-yl)acetate
CID 62672980
tert-butyl 2-methoxypiperazine-1-carboxylate
CID 101126129
1-(2-methylpiperazin-1-yl)propan-1-one
CID 10820824
ethyl (1R,5S)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 58488104
2-(1-ethoxycarbonylcyclopropyl)piperazine-1-carboxylic acid
CID 69392281
[1-(2-hydroxyethyl)piperazin-2-yl] ethanesulfonate
CID 175242673

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).