3-(4-ethoxycarbonylpiperazin-1-yl)sulfonylpropanoic acid

C10H18N2O6S — CID 28514201

IUPAC3-(4-ethoxycarbonylpiperazin-1-yl)sulfonylpropanoic acid
SMILESCCOC(=O)N1CCN(S(=O)(=O)CCC(=O)O)CC1
InChIInChI=1S/C10H18N2O6S/c1-2-18-10(15)11-4-6-12(7-5-11)19(16,17)8-3-9(13)14/h2-8H2,1H3,(H,13,14)
InChIKeyHCTFNNSDQJLKGM-UHFFFAOYSA-N
MW294.33 g/mol
LogP-0.44
Rot. Bonds5

About 3-(4-ethoxycarbonylpiperazin-1-yl)sulfonylpropanoic acid

3-(4-ethoxycarbonylpiperazin-1-yl)sulfonylpropanoic acid (PubChem CID 28514201) has the molecular formula C10H18N2O6S and a molecular weight of 294.33 g/mol. Its IUPAC name is 3-(4-ethoxycarbonylpiperazin-1-yl)sulfonylpropanoic acid.

Molecular Properties

Compound Name3-(4-ethoxycarbonylpiperazin-1-yl)sulfonylpropanoic acid
PubChem CID28514201
Molecular FormulaC10H18N2O6S
Molecular Weight294.33 g/mol
Exact Mass294.09
IUPAC Name3-(4-ethoxycarbonylpiperazin-1-yl)sulfonylpropanoic acid
SMILESCCOC(=O)N1CCN(S(=O)(=O)CCC(=O)O)CC1
InChIInChI=1S/C10H18N2O6S/c1-2-18-10(15)11-4-6-12(7-5-11)19(16,17)8-3-9(13)14/h2-8H2,1H3,(H,13,14)
InChIKeyHCTFNNSDQJLKGM-UHFFFAOYSA-N
XLogP-0.44
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxycarbonylpiperazin-1-yl)sulfonylpropanoic acid?
The IUPAC name of 3-(4-ethoxycarbonylpiperazin-1-yl)sulfonylpropanoic acid (CID 28514201) is 3-(4-ethoxycarbonylpiperazin-1-yl)sulfonylpropanoic acid.
What is the SMILES notation for 3-(4-ethoxycarbonylpiperazin-1-yl)sulfonylpropanoic acid?
The canonical SMILES for 3-(4-ethoxycarbonylpiperazin-1-yl)sulfonylpropanoic acid is CCOC(=O)N1CCN(S(=O)(=O)CCC(=O)O)CC1.
What is the InChIKey of 3-(4-ethoxycarbonylpiperazin-1-yl)sulfonylpropanoic acid?
The InChIKey is HCTFNNSDQJLKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O6S/c1-2-18-10(15)11-4-6-12(7-5-11)19(16,17)8-3-9(13)14/h2-8H2,1H3,(H,13,14).
What are the key properties of 3-(4-ethoxycarbonylpiperazin-1-yl)sulfonylpropanoic acid?
3-(4-ethoxycarbonylpiperazin-1-yl)sulfonylpropanoic acid has a molecular weight of 294.33 g/mol, XLogP of -0.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxycarbonylpiperazin-1-yl)sulfonylpropanoic acid is sourced from PubChem (CID 28514201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).