1-(4-ethoxycarbonylpiperazin-1-yl)sulfonylpiperidine-4-carboxylic acid

C13H23N3O6S — CID 4577159

IUPAC1-(4-ethoxycarbonylpiperazin-1-yl)sulfonylpiperidine-4-carboxylic acid
SMILESCCOC(=O)N1CCN(S(=O)(=O)N2CCC(C(=O)O)CC2)CC1
InChIInChI=1S/C13H23N3O6S/c1-2-22-13(19)14-7-9-16(10-8-14)23(20,21)15-5-3-11(4-6-15)12(17)18/h11H,2-10H2,1H3,(H,17,18)
InChIKeyQIEIJYNJKOIPEH-UHFFFAOYSA-N
MW349.41 g/mol
LogP-0.20
Rot. Bonds4

About 1-(4-ethoxycarbonylpiperazin-1-yl)sulfonylpiperidine-4-carboxylic acid

1-(4-ethoxycarbonylpiperazin-1-yl)sulfonylpiperidine-4-carboxylic acid (PubChem CID 4577159) has the molecular formula C13H23N3O6S and a molecular weight of 349.41 g/mol. Its IUPAC name is 1-(4-ethoxycarbonylpiperazin-1-yl)sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-ethoxycarbonylpiperazin-1-yl)sulfonylpiperidine-4-carboxylic acid
PubChem CID4577159
Molecular FormulaC13H23N3O6S
Molecular Weight349.41 g/mol
Exact Mass349.13
IUPAC Name1-(4-ethoxycarbonylpiperazin-1-yl)sulfonylpiperidine-4-carboxylic acid
SMILESCCOC(=O)N1CCN(S(=O)(=O)N2CCC(C(=O)O)CC2)CC1
InChIInChI=1S/C13H23N3O6S/c1-2-22-13(19)14-7-9-16(10-8-14)23(20,21)15-5-3-11(4-6-15)12(17)18/h11H,2-10H2,1H3,(H,17,18)
InChIKeyQIEIJYNJKOIPEH-UHFFFAOYSA-N
XLogP-0.20
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxycarbonylpiperazin-1-yl)sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(4-ethoxycarbonylpiperazin-1-yl)sulfonylpiperidine-4-carboxylic acid (CID 4577159) is 1-(4-ethoxycarbonylpiperazin-1-yl)sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(4-ethoxycarbonylpiperazin-1-yl)sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(4-ethoxycarbonylpiperazin-1-yl)sulfonylpiperidine-4-carboxylic acid is CCOC(=O)N1CCN(S(=O)(=O)N2CCC(C(=O)O)CC2)CC1.
What is the InChIKey of 1-(4-ethoxycarbonylpiperazin-1-yl)sulfonylpiperidine-4-carboxylic acid?
The InChIKey is QIEIJYNJKOIPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O6S/c1-2-22-13(19)14-7-9-16(10-8-14)23(20,21)15-5-3-11(4-6-15)12(17)18/h11H,2-10H2,1H3,(H,17,18).
What are the key properties of 1-(4-ethoxycarbonylpiperazin-1-yl)sulfonylpiperidine-4-carboxylic acid?
1-(4-ethoxycarbonylpiperazin-1-yl)sulfonylpiperidine-4-carboxylic acid has a molecular weight of 349.41 g/mol, XLogP of -0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxycarbonylpiperazin-1-yl)sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 4577159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).