1-O-tert-butyl 2-O-ethyl 4-methylsulfonylpiperazine-1,2-dicarboxylate

C13H24N2O6S — CID 54225722

IUPAC1-O-tert-butyl 2-O-ethyl 4-methylsulfonylpiperazine-1,2-dicarboxylate
SMILESCCOC(=O)C1CN(S(C)(=O)=O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O6S/c1-6-20-11(16)10-9-14(22(5,18)19)7-8-15(10)12(17)21-13(2,3)4/h10H,6-9H2,1-5H3
InChIKeyQFSITHSWJYYNFA-UHFFFAOYSA-N
MW336.41 g/mol
LogP0.43
Rot. Bonds3

About 1-O-tert-butyl 2-O-ethyl 4-methylsulfonylpiperazine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl 4-methylsulfonylpiperazine-1,2-dicarboxylate (PubChem CID 54225722) has the molecular formula C13H24N2O6S and a molecular weight of 336.41 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl 4-methylsulfonylpiperazine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl 4-methylsulfonylpiperazine-1,2-dicarboxylate
PubChem CID54225722
Molecular FormulaC13H24N2O6S
Molecular Weight336.41 g/mol
Exact Mass336.14
IUPAC Name1-O-tert-butyl 2-O-ethyl 4-methylsulfonylpiperazine-1,2-dicarboxylate
SMILESCCOC(=O)C1CN(S(C)(=O)=O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O6S/c1-6-20-11(16)10-9-14(22(5,18)19)7-8-15(10)12(17)21-13(2,3)4/h10H,6-9H2,1-5H3
InChIKeyQFSITHSWJYYNFA-UHFFFAOYSA-N
XLogP0.43
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl 4-methylsulfonylpiperazine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl 4-methylsulfonylpiperazine-1,2-dicarboxylate (CID 54225722) is 1-O-tert-butyl 2-O-ethyl 4-methylsulfonylpiperazine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl 4-methylsulfonylpiperazine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl 4-methylsulfonylpiperazine-1,2-dicarboxylate is CCOC(=O)C1CN(S(C)(=O)=O)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl 4-methylsulfonylpiperazine-1,2-dicarboxylate?
The InChIKey is QFSITHSWJYYNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O6S/c1-6-20-11(16)10-9-14(22(5,18)19)7-8-15(10)12(17)21-13(2,3)4/h10H,6-9H2,1-5H3.
What are the key properties of 1-O-tert-butyl 2-O-ethyl 4-methylsulfonylpiperazine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl 4-methylsulfonylpiperazine-1,2-dicarboxylate has a molecular weight of 336.41 g/mol, XLogP of 0.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl 4-methylsulfonylpiperazine-1,2-dicarboxylate is sourced from PubChem (CID 54225722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).