[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] (2S)-1-methylsulfonylpiperidine-2-carboxylate

C12H19N3O5S — CID 96523767

IUPAC[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] (2S)-1-methylsulfonylpiperidine-2-carboxylate
SMILESCc1noc([C@H](C)OC(=O)[C@@H]2CCCCN2S(C)(=O)=O)n1
InChIInChI=1S/C12H19N3O5S/c1-8(11-13-9(2)14-20-11)19-12(16)10-6-4-5-7-15(10)21(3,17)18/h8,10H,4-7H2,1-3H3/t8-,10-/m0/s1
InChIKeyJQTDKPIYZFHMPF-WPRPVWTQSA-N
MW317.37 g/mol
LogP0.80
Rot. Bonds4

About [(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] (2S)-1-methylsulfonylpiperidine-2-carboxylate

[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] (2S)-1-methylsulfonylpiperidine-2-carboxylate (PubChem CID 96523767) has the molecular formula C12H19N3O5S and a molecular weight of 317.37 g/mol. Its IUPAC name is [(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] (2S)-1-methylsulfonylpiperidine-2-carboxylate.

Molecular Properties

Compound Name[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] (2S)-1-methylsulfonylpiperidine-2-carboxylate
PubChem CID96523767
Molecular FormulaC12H19N3O5S
Molecular Weight317.37 g/mol
Exact Mass317.10
IUPAC Name[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] (2S)-1-methylsulfonylpiperidine-2-carboxylate
SMILESCc1noc([C@H](C)OC(=O)[C@@H]2CCCCN2S(C)(=O)=O)n1
InChIInChI=1S/C12H19N3O5S/c1-8(11-13-9(2)14-20-11)19-12(16)10-6-4-5-7-15(10)21(3,17)18/h8,10H,4-7H2,1-3H3/t8-,10-/m0/s1
InChIKeyJQTDKPIYZFHMPF-WPRPVWTQSA-N
XLogP0.80
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] (2R)-1-butanoylpyrrolidine-2-carboxylate
CID 96523805
N-methyl-1-methylsulfonyl-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-2-carboxamide
CID 70708816
[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] N-tert-butylcarbamate
CID 91297096
N-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-1-methylsulfonylpiperidine-2-carboxamide
CID 56801215
1-methylsulfonylpiperidine-2-carboxamide
CID 43236894
N-(2-methylpropoxy)-1-methylsulfonylpiperidine-2-carboxamide
CID 115410256
1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 3-(cyclopentylsulfamoyl)-4-methoxybenzoate
CID 55563446
[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] (4S)-1-methyl-2-oxo-3,4-dihydroquinoline-4-carboxylate
CID 95622544
tert-butyl (3S)-1-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidine-3-carboxylate
CID 95973700
(2R)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methylsulfonylpiperidine-2-carboxamide
CID 95146386
1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 55530393
[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] 3-cyclopropylthiophene-2-carboxylate
CID 95197535

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] (2S)-1-methylsulfonylpiperidine-2-carboxylate?
The IUPAC name of [(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] (2S)-1-methylsulfonylpiperidine-2-carboxylate (CID 96523767) is [(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] (2S)-1-methylsulfonylpiperidine-2-carboxylate.
What is the SMILES notation for [(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] (2S)-1-methylsulfonylpiperidine-2-carboxylate?
The canonical SMILES for [(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] (2S)-1-methylsulfonylpiperidine-2-carboxylate is Cc1noc([C@H](C)OC(=O)[C@@H]2CCCCN2S(C)(=O)=O)n1.
What is the InChIKey of [(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] (2S)-1-methylsulfonylpiperidine-2-carboxylate?
The InChIKey is JQTDKPIYZFHMPF-WPRPVWTQSA-N. The full InChI is InChI=1S/C12H19N3O5S/c1-8(11-13-9(2)14-20-11)19-12(16)10-6-4-5-7-15(10)21(3,17)18/h8,10H,4-7H2,1-3H3/t8-,10-/m0/s1.
What are the key properties of [(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] (2S)-1-methylsulfonylpiperidine-2-carboxylate?
[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] (2S)-1-methylsulfonylpiperidine-2-carboxylate has a molecular weight of 317.37 g/mol, XLogP of 0.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] (2S)-1-methylsulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 96523767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).