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

C15H15N3O4S — CID 11924537

IUPACcyanomethyl (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-2-carboxylate
SMILESN#CCOC(=O)[C@H]1CCCCN1C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C15H15N3O4S/c16-8-10-22-15(19)12-6-3-4-9-18(12)14-11-5-1-2-7-13(11)23(20,21)17-14/h1-2,5,7,12H,3-4,6,9-10H2/t12-/m1/s1
InChIKeyMJOVVGXLRHKPOP-GFCCVEGCSA-N
MW333.37 g/mol
LogP1.06
Rot. Bonds2

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

cyanomethyl (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-2-carboxylate (PubChem CID 11924537) has the molecular formula C15H15N3O4S and a molecular weight of 333.37 g/mol. Its IUPAC name is cyanomethyl (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-2-carboxylate.

Molecular Properties

Compound Namecyanomethyl (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-2-carboxylate
PubChem CID11924537
Molecular FormulaC15H15N3O4S
Molecular Weight333.37 g/mol
Exact Mass333.08
IUPAC Namecyanomethyl (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-2-carboxylate
SMILESN#CCOC(=O)[C@H]1CCCCN1C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C15H15N3O4S/c16-8-10-22-15(19)12-6-3-4-9-18(12)14-11-5-1-2-7-13(11)23(20,21)17-14/h1-2,5,7,12H,3-4,6,9-10H2/t12-/m1/s1
InChIKeyMJOVVGXLRHKPOP-GFCCVEGCSA-N
XLogP1.06
TPSA99.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(cyclopentylamino)-2-oxoethyl] (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-2-carboxylate
CID 11924546
[2-(cyclopentylamino)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate
CID 11935079
(3-methyl-1,2-oxazol-5-yl)methyl (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-2-carboxylate
CID 9473298
naphthalen-1-ylmethyl (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate
CID 55943866
[2-(tert-butylamino)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate
CID 8950670
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate
CID 11935083
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-piperidin-1-ylpyrrolidine-2-carboxamide
CID 11938447
[2-(4-fluoroanilino)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate
CID 40942785
N-(2-aminoethyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 119383070
[1-(1,1-dioxo-1,2-benzothiazol-3-yl)azepan-2-yl]methanol
CID 116637004
(2R)-N-[2-(cyclopropylamino)-2-oxoethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-2-carboxamide
CID 8963894
(2S)-N-cyclopropyl-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 11937744

Frequently Asked Questions

What is the IUPAC name of cyanomethyl (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-2-carboxylate?
The IUPAC name of cyanomethyl (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-2-carboxylate (CID 11924537) is cyanomethyl (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-2-carboxylate.
What is the SMILES notation for cyanomethyl (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-2-carboxylate?
The canonical SMILES for cyanomethyl (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-2-carboxylate is N#CCOC(=O)[C@H]1CCCCN1C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of cyanomethyl (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-2-carboxylate?
The InChIKey is MJOVVGXLRHKPOP-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H15N3O4S/c16-8-10-22-15(19)12-6-3-4-9-18(12)14-11-5-1-2-7-13(11)23(20,21)17-14/h1-2,5,7,12H,3-4,6,9-10H2/t12-/m1/s1.
What are the key properties of cyanomethyl (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-2-carboxylate?
cyanomethyl (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-2-carboxylate has a molecular weight of 333.37 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-2-carboxylate is sourced from PubChem (CID 11924537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).