(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate

C13H13N2O4S- — CID 7131081

IUPAC(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
SMILESO=C([O-])[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1
InChIInChI=1S/C13H14N2O4S/c16-13(17)9-4-3-7-15(8-9)12-10-5-1-2-6-11(10)20(18,19)14-12/h1-2,5-6,9H,3-4,7-8H2,(H,16,17)/p-1/t9-/m1/s1
InChIKeyJUEIREKJZGKLCH-SECBINFHSA-M
MW293.32 g/mol
LogP-0.40
Rot. Bonds1

About (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate

(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate (PubChem CID 7131081) has the molecular formula C13H13N2O4S- and a molecular weight of 293.32 g/mol. Its IUPAC name is (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate.

Molecular Properties

Compound Name(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
PubChem CID7131081
Molecular FormulaC13H13N2O4S-
Molecular Weight293.32 g/mol
Exact Mass293.06
IUPAC Name(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
SMILESO=C([O-])[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1
InChIInChI=1S/C13H14N2O4S/c16-13(17)9-4-3-7-15(8-9)12-10-5-1-2-6-11(10)20(18,19)14-12/h1-2,5-6,9H,3-4,7-8H2,(H,16,17)/p-1/t9-/m1/s1
InChIKeyJUEIREKJZGKLCH-SECBINFHSA-M
XLogP-0.40
TPSA89.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate?
The IUPAC name of (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate (CID 7131081) is (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate.
What is the SMILES notation for (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate?
The canonical SMILES for (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate is O=C([O-])[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1.
What is the InChIKey of (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate?
The InChIKey is JUEIREKJZGKLCH-SECBINFHSA-M. The full InChI is InChI=1S/C13H14N2O4S/c16-13(17)9-4-3-7-15(8-9)12-10-5-1-2-6-11(10)20(18,19)14-12/h1-2,5-6,9H,3-4,7-8H2,(H,16,17)/p-1/t9-/m1/s1.
What are the key properties of (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate?
(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate has a molecular weight of 293.32 g/mol, XLogP of -0.40, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate is sourced from PubChem (CID 7131081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).