(E)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]but-2-enoic acid

C8H11N3O3 — CID 103241421

IUPAC(E)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]but-2-enoic acid
SMILESCc1noc(CNC/C=C/C(=O)O)n1
InChIInChI=1S/C8H11N3O3/c1-6-10-7(14-11-6)5-9-4-2-3-8(12)13/h2-3,9H,4-5H2,1H3,(H,12,13)/b3-2+
InChIKeyFTMKYYYBJXKOPA-NSCUHMNNSA-N
MW197.19 g/mol
LogP0.11
Rot. Bonds5

About (E)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]but-2-enoic acid

(E)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]but-2-enoic acid (PubChem CID 103241421) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is (E)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]but-2-enoic acid
PubChem CID103241421
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Name(E)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]but-2-enoic acid
SMILESCc1noc(CNC/C=C/C(=O)O)n1
InChIInChI=1S/C8H11N3O3/c1-6-10-7(14-11-6)5-9-4-2-3-8(12)13/h2-3,9H,4-5H2,1H3,(H,12,13)/b3-2+
InChIKeyFTMKYYYBJXKOPA-NSCUHMNNSA-N
XLogP0.11
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]but-2-enoic acid?
The IUPAC name of (E)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]but-2-enoic acid (CID 103241421) is (E)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]but-2-enoic acid?
The canonical SMILES for (E)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]but-2-enoic acid is Cc1noc(CNC/C=C/C(=O)O)n1.
What is the InChIKey of (E)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]but-2-enoic acid?
The InChIKey is FTMKYYYBJXKOPA-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H11N3O3/c1-6-10-7(14-11-6)5-9-4-2-3-8(12)13/h2-3,9H,4-5H2,1H3,(H,12,13)/b3-2+.
What are the key properties of (E)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]but-2-enoic acid?
(E)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]but-2-enoic acid has a molecular weight of 197.19 g/mol, XLogP of 0.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]but-2-enoic acid is sourced from PubChem (CID 103241421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).