2-amino-2-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]acetic acid

C11H9N3O5 — CID 82363363

IUPAC2-amino-2-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]acetic acid
SMILESNC(C(=O)O)c1nnc(-c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C11H9N3O5/c12-8(11(15)16)10-14-13-9(19-10)5-1-2-6-7(3-5)18-4-17-6/h1-3,8H,4,12H2,(H,15,16)
InChIKeyAUAWTASFOATUNU-UHFFFAOYSA-N
MW263.21 g/mol
LogP0.55
Rot. Bonds3

About 2-amino-2-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]acetic acid

2-amino-2-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]acetic acid (PubChem CID 82363363) has the molecular formula C11H9N3O5 and a molecular weight of 263.21 g/mol. Its IUPAC name is 2-amino-2-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-amino-2-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]acetic acid
PubChem CID82363363
Molecular FormulaC11H9N3O5
Molecular Weight263.21 g/mol
Exact Mass263.05
IUPAC Name2-amino-2-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]acetic acid
SMILESNC(C(=O)O)c1nnc(-c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C11H9N3O5/c12-8(11(15)16)10-14-13-9(19-10)5-1-2-6-7(3-5)18-4-17-6/h1-3,8H,4,12H2,(H,15,16)
InChIKeyAUAWTASFOATUNU-UHFFFAOYSA-N
XLogP0.55
TPSA120.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-2-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]acetic acid
CID 82363345
1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 55035052
2-amino-2-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]acetic acid
CID 82363348
2-(1,3-benzodioxol-5-yl)-5-(3,4-dichlorophenyl)-1,3,4-oxadiazole
CID 903866
5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazole-2-carbonitrile
CID 154190788
methyl (2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 9361963
N-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-1,3-benzodioxol-5-amine
CID 25340888
N-[2-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]heptyl]-N-hydroxyformamide
CID 11163828
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 40959775
3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-(2-phenylethyl)propanamide
CID 26397296
4-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-methylpyridin-2-one
CID 47059089
(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

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]acetic acid?
The IUPAC name of 2-amino-2-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]acetic acid (CID 82363363) is 2-amino-2-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]acetic acid.
What is the SMILES notation for 2-amino-2-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]acetic acid?
The canonical SMILES for 2-amino-2-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]acetic acid is NC(C(=O)O)c1nnc(-c2ccc3c(c2)OCO3)o1.
What is the InChIKey of 2-amino-2-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]acetic acid?
The InChIKey is AUAWTASFOATUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O5/c12-8(11(15)16)10-14-13-9(19-10)5-1-2-6-7(3-5)18-4-17-6/h1-3,8H,4,12H2,(H,15,16).
What are the key properties of 2-amino-2-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]acetic acid?
2-amino-2-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]acetic acid has a molecular weight of 263.21 g/mol, XLogP of 0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]acetic acid is sourced from PubChem (CID 82363363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).