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

C8H11N3O3 — CID 106401664

IUPAC2-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]prop-2-enoic acid
SMILESC=C(CNCc1noc(C)n1)C(=O)O
InChIInChI=1S/C8H11N3O3/c1-5(8(12)13)3-9-4-7-10-6(2)14-11-7/h9H,1,3-4H2,2H3,(H,12,13)
InChIKeyGDBWNYJCLBYKBN-UHFFFAOYSA-N
MW197.19 g/mol
LogP0.11
Rot. Bonds5

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

2-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]prop-2-enoic acid (PubChem CID 106401664) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is 2-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]prop-2-enoic acid
PubChem CID106401664
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Name2-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]prop-2-enoic acid
SMILESC=C(CNCc1noc(C)n1)C(=O)O
InChIInChI=1S/C8H11N3O3/c1-5(8(12)13)3-9-4-7-10-6(2)14-11-7/h9H,1,3-4H2,2H3,(H,12,13)
InChIKeyGDBWNYJCLBYKBN-UHFFFAOYSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-{[(5-Methyl-1,2,4-oxadiazol-3-YL)methyl]amino}propanoic acid
CID 16769594
3-[(5-Ethyl-1,2,4-oxadiazol-3-yl)methylamino]propanoic acid
CID 61496878
3-[(5-Propan-2-yl-1,2,4-oxadiazol-3-yl)methylamino]propanoic acid
CID 61497414
2,3-Dimethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-4-oxobut-2-enoic acid
CID 76993146
2-Methyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]but-2-enoic acid
CID 103241390
3-Methyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]but-2-enoic acid
CID 103241425
2-[[(3-Methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]prop-2-enoic acid
CID 103241460
Ethyl 2-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]prop-2-enoate
CID 103241484
2,3-Dimethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-4-oxobut-2-enoic acid
CID 106394563
2-Methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]propanoic acid
CID 106397899
2,2-Dimethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]propanoic acid
CID 106398384
2,3-Dimethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid
CID 106401311

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]prop-2-enoic acid (CID 106401664) is 2-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]prop-2-enoic acid is C=C(CNCc1noc(C)n1)C(=O)O.
What is the InChIKey of 2-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]prop-2-enoic acid?
The InChIKey is GDBWNYJCLBYKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3/c1-5(8(12)13)3-9-4-7-10-6(2)14-11-7/h9H,1,3-4H2,2H3,(H,12,13).
What are the key properties of 2-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]prop-2-enoic acid?
2-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]prop-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 2-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]prop-2-enoic acid is sourced from PubChem (CID 106401664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).