1-(4-ethoxycarbonylpiperazin-1-yl)sulfonylpiperidine-4-carboxylate

C13H22N3O6S- — CID 5076472

IUPAC1-(4-ethoxycarbonylpiperazin-1-yl)sulfonylpiperidine-4-carboxylate
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)/p-1
InChIKeyQIEIJYNJKOIPEH-UHFFFAOYSA-M
MW348.40 g/mol
LogP-1.53
Rot. Bonds4

About 1-(4-ethoxycarbonylpiperazin-1-yl)sulfonylpiperidine-4-carboxylate

1-(4-ethoxycarbonylpiperazin-1-yl)sulfonylpiperidine-4-carboxylate (PubChem CID 5076472) has the molecular formula C13H22N3O6S- and a molecular weight of 348.40 g/mol. Its IUPAC name is 1-(4-ethoxycarbonylpiperazin-1-yl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name1-(4-ethoxycarbonylpiperazin-1-yl)sulfonylpiperidine-4-carboxylate
PubChem CID5076472
Molecular FormulaC13H22N3O6S-
Molecular Weight348.40 g/mol
Exact Mass348.12
IUPAC Name1-(4-ethoxycarbonylpiperazin-1-yl)sulfonylpiperidine-4-carboxylate
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)/p-1
InChIKeyQIEIJYNJKOIPEH-UHFFFAOYSA-M
XLogP-1.53
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 5-1.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxycarbonylpiperazin-1-yl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of 1-(4-ethoxycarbonylpiperazin-1-yl)sulfonylpiperidine-4-carboxylate (CID 5076472) is 1-(4-ethoxycarbonylpiperazin-1-yl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for 1-(4-ethoxycarbonylpiperazin-1-yl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for 1-(4-ethoxycarbonylpiperazin-1-yl)sulfonylpiperidine-4-carboxylate 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-carboxylate?
The InChIKey is QIEIJYNJKOIPEH-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 1-(4-ethoxycarbonylpiperazin-1-yl)sulfonylpiperidine-4-carboxylate?
1-(4-ethoxycarbonylpiperazin-1-yl)sulfonylpiperidine-4-carboxylate has a molecular weight of 348.40 g/mol, XLogP of -1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxycarbonylpiperazin-1-yl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 5076472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).