ethyl 4-(3-methylsulfonyloxypropyl)piperazine-1-carboxylate

C11H22N2O5S — CID 14772795

IUPACethyl 4-(3-methylsulfonyloxypropyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCCOS(C)(=O)=O)CC1
InChIInChI=1S/C11H22N2O5S/c1-3-17-11(14)13-8-6-12(7-9-13)5-4-10-18-19(2,15)16/h3-10H2,1-2H3
InChIKeyZJXWRTAVPKCZRF-UHFFFAOYSA-N
MW294.37 g/mol
LogP0.13
Rot. Bonds6

About ethyl 4-(3-methylsulfonyloxypropyl)piperazine-1-carboxylate

ethyl 4-(3-methylsulfonyloxypropyl)piperazine-1-carboxylate (PubChem CID 14772795) has the molecular formula C11H22N2O5S and a molecular weight of 294.37 g/mol. Its IUPAC name is ethyl 4-(3-methylsulfonyloxypropyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-methylsulfonyloxypropyl)piperazine-1-carboxylate
PubChem CID14772795
Molecular FormulaC11H22N2O5S
Molecular Weight294.37 g/mol
Exact Mass294.12
IUPAC Nameethyl 4-(3-methylsulfonyloxypropyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCCOS(C)(=O)=O)CC1
InChIInChI=1S/C11H22N2O5S/c1-3-17-11(14)13-8-6-12(7-9-13)5-4-10-18-19(2,15)16/h3-10H2,1-2H3
InChIKeyZJXWRTAVPKCZRF-UHFFFAOYSA-N
XLogP0.13
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 50.13
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 ethyl 4-(3-methylsulfonyloxypropyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(3-methylsulfonyloxypropyl)piperazine-1-carboxylate (CID 14772795) is ethyl 4-(3-methylsulfonyloxypropyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(3-methylsulfonyloxypropyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(3-methylsulfonyloxypropyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(CCCOS(C)(=O)=O)CC1.
What is the InChIKey of ethyl 4-(3-methylsulfonyloxypropyl)piperazine-1-carboxylate?
The InChIKey is ZJXWRTAVPKCZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O5S/c1-3-17-11(14)13-8-6-12(7-9-13)5-4-10-18-19(2,15)16/h3-10H2,1-2H3.
What are the key properties of ethyl 4-(3-methylsulfonyloxypropyl)piperazine-1-carboxylate?
ethyl 4-(3-methylsulfonyloxypropyl)piperazine-1-carboxylate has a molecular weight of 294.37 g/mol, XLogP of 0.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-methylsulfonyloxypropyl)piperazine-1-carboxylate is sourced from PubChem (CID 14772795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).