methyl (2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate

C13H12N2O5S — CID 9361963

IUPACmethyl (2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
SMILESCOC(=O)[C@@H](C)Sc1nnc(-c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C13H12N2O5S/c1-7(12(16)17-2)21-13-15-14-11(20-13)8-3-4-9-10(5-8)19-6-18-9/h3-5,7H,6H2,1-2H3/t7-/m1/s1
InChIKeyGPVZQVHBHIMVSI-SSDOTTSWSA-N
MW308.32 g/mol
LogP2.12
Rot. Bonds4

About methyl (2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate

methyl (2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate (PubChem CID 9361963) has the molecular formula C13H12N2O5S and a molecular weight of 308.32 g/mol. Its IUPAC name is methyl (2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
PubChem CID9361963
Molecular FormulaC13H12N2O5S
Molecular Weight308.32 g/mol
Exact Mass308.05
IUPAC Namemethyl (2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
SMILESCOC(=O)[C@@H](C)Sc1nnc(-c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C13H12N2O5S/c1-7(12(16)17-2)21-13-15-14-11(20-13)8-3-4-9-10(5-8)19-6-18-9/h3-5,7H,6H2,1-2H3/t7-/m1/s1
InChIKeyGPVZQVHBHIMVSI-SSDOTTSWSA-N
XLogP2.12
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate with MolForge

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Related Compounds

2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopentylpropanamide
CID 17390700
(2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7457765
N'-[(2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]benzohydrazide
CID 8939831
(2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]propanamide
CID 9361907
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 18076008
(2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 25415001
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 17417964
(2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)propanamide
CID 2680267
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7556761
(2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propylphenyl)propan-1-one
CID 2086626
(2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 25397571
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 17400752

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate?
The IUPAC name of methyl (2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate (CID 9361963) is methyl (2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate.
What is the SMILES notation for methyl (2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate?
The canonical SMILES for methyl (2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate is COC(=O)[C@@H](C)Sc1nnc(-c2ccc3c(c2)OCO3)o1.
What is the InChIKey of methyl (2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate?
The InChIKey is GPVZQVHBHIMVSI-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H12N2O5S/c1-7(12(16)17-2)21-13-15-14-11(20-13)8-3-4-9-10(5-8)19-6-18-9/h3-5,7H,6H2,1-2H3/t7-/m1/s1.
What are the key properties of methyl (2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate?
methyl (2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate has a molecular weight of 308.32 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 9361963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).