(2S)-2-(4-oxo-6H-pyrrolo[3,4-c][1,2,5]oxadiazol-5-yl)propanoic acid

C7H7N3O4 — CID 82399172

IUPAC(2S)-2-(4-oxo-6H-pyrrolo[3,4-c][1,2,5]oxadiazol-5-yl)propanoic acid
SMILESC[C@@H](C(=O)O)N1Cc2nonc2C1=O
InChIInChI=1S/C7H7N3O4/c1-3(7(12)13)10-2-4-5(6(10)11)9-14-8-4/h3H,2H2,1H3,(H,12,13)/t3-/m0/s1
InChIKeyLJYQWXJRJSSQLL-VKHMYHEASA-N
MW197.15 g/mol
LogP-0.50
Rot. Bonds2

About (2S)-2-(4-oxo-6H-pyrrolo[3,4-c][1,2,5]oxadiazol-5-yl)propanoic acid

(2S)-2-(4-oxo-6H-pyrrolo[3,4-c][1,2,5]oxadiazol-5-yl)propanoic acid (PubChem CID 82399172) has the molecular formula C7H7N3O4 and a molecular weight of 197.15 g/mol. Its IUPAC name is (2S)-2-(4-oxo-6H-pyrrolo[3,4-c][1,2,5]oxadiazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-oxo-6H-pyrrolo[3,4-c][1,2,5]oxadiazol-5-yl)propanoic acid
PubChem CID82399172
Molecular FormulaC7H7N3O4
Molecular Weight197.15 g/mol
Exact Mass197.04
IUPAC Name(2S)-2-(4-oxo-6H-pyrrolo[3,4-c][1,2,5]oxadiazol-5-yl)propanoic acid
SMILESC[C@@H](C(=O)O)N1Cc2nonc2C1=O
InChIInChI=1S/C7H7N3O4/c1-3(7(12)13)10-2-4-5(6(10)11)9-14-8-4/h3H,2H2,1H3,(H,12,13)/t3-/m0/s1
InChIKeyLJYQWXJRJSSQLL-VKHMYHEASA-N
XLogP-0.50
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.15
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-oxo-6H-pyrrolo[3,4-c][1,2,5]oxadiazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-(4-oxo-6H-pyrrolo[3,4-c][1,2,5]oxadiazol-5-yl)propanoic acid (CID 82399172) is (2S)-2-(4-oxo-6H-pyrrolo[3,4-c][1,2,5]oxadiazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(4-oxo-6H-pyrrolo[3,4-c][1,2,5]oxadiazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-(4-oxo-6H-pyrrolo[3,4-c][1,2,5]oxadiazol-5-yl)propanoic acid is C[C@@H](C(=O)O)N1Cc2nonc2C1=O.
What is the InChIKey of (2S)-2-(4-oxo-6H-pyrrolo[3,4-c][1,2,5]oxadiazol-5-yl)propanoic acid?
The InChIKey is LJYQWXJRJSSQLL-VKHMYHEASA-N. The full InChI is InChI=1S/C7H7N3O4/c1-3(7(12)13)10-2-4-5(6(10)11)9-14-8-4/h3H,2H2,1H3,(H,12,13)/t3-/m0/s1.
What are the key properties of (2S)-2-(4-oxo-6H-pyrrolo[3,4-c][1,2,5]oxadiazol-5-yl)propanoic acid?
(2S)-2-(4-oxo-6H-pyrrolo[3,4-c][1,2,5]oxadiazol-5-yl)propanoic acid has a molecular weight of 197.15 g/mol, XLogP of -0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-oxo-6H-pyrrolo[3,4-c][1,2,5]oxadiazol-5-yl)propanoic acid is sourced from PubChem (CID 82399172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).