[3-(1,2,4-oxadiazol-3-ylmethylamino)-3-oxopropyl] 2-methylprop-2-enoate

C10H13N3O4 — CID 178076792

IUPAC[3-(1,2,4-oxadiazol-3-ylmethylamino)-3-oxopropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(=O)NCc1ncon1
InChIInChI=1S/C10H13N3O4/c1-7(2)10(15)16-4-3-9(14)11-5-8-12-6-17-13-8/h6H,1,3-5H2,2H3,(H,11,14)
InChIKeyCMGJCNGXQWQMJD-UHFFFAOYSA-N
MW239.23 g/mol
LogP0.20
Rot. Bonds6

About [3-(1,2,4-oxadiazol-3-ylmethylamino)-3-oxopropyl] 2-methylprop-2-enoate

[3-(1,2,4-oxadiazol-3-ylmethylamino)-3-oxopropyl] 2-methylprop-2-enoate (PubChem CID 178076792) has the molecular formula C10H13N3O4 and a molecular weight of 239.23 g/mol. Its IUPAC name is [3-(1,2,4-oxadiazol-3-ylmethylamino)-3-oxopropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-(1,2,4-oxadiazol-3-ylmethylamino)-3-oxopropyl] 2-methylprop-2-enoate
PubChem CID178076792
Molecular FormulaC10H13N3O4
Molecular Weight239.23 g/mol
Exact Mass239.09
IUPAC Name[3-(1,2,4-oxadiazol-3-ylmethylamino)-3-oxopropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(=O)NCc1ncon1
InChIInChI=1S/C10H13N3O4/c1-7(2)10(15)16-4-3-9(14)11-5-8-12-6-17-13-8/h6H,1,3-5H2,2H3,(H,11,14)
InChIKeyCMGJCNGXQWQMJD-UHFFFAOYSA-N
XLogP0.20
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(1,2,4-oxadiazol-3-ylmethyl)butanamide
CID 106396857
(2S)-2-amino-N-(1,2,4-oxadiazol-3-ylmethyl)butanamide
CID 106397147
2,3-dimethyl-4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid
CID 106401317
2-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)propanamide
CID 106395520
4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)-4-oxobutanoic acid
CID 106401316
4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)pentanoic acid
CID 106403252
2-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]-N-(1,2,4-oxadiazol-3-ylmethyl)acetamide
CID 106405898
2-(methylamino)-N-(1,2,4-oxadiazol-3-ylmethyl)pyridine-4-carboxamide
CID 114185141
N-(2-methoxyethyl)-2-(1,2,4-oxadiazol-3-ylmethylamino)propanamide
CID 106399027
(4-methyl-3-oxopent-4-enyl) 2-methylprop-2-enoate
CID 18739125
methyl 2-bromo-3-(1,2,4-oxadiazol-3-ylmethylamino)propanoate
CID 106401835
N-(cyanomethyl)-2-(1,2,4-oxadiazol-3-ylmethylamino)acetamide
CID 106399263

Frequently Asked Questions

What is the IUPAC name of [3-(1,2,4-oxadiazol-3-ylmethylamino)-3-oxopropyl] 2-methylprop-2-enoate?
The IUPAC name of [3-(1,2,4-oxadiazol-3-ylmethylamino)-3-oxopropyl] 2-methylprop-2-enoate (CID 178076792) is [3-(1,2,4-oxadiazol-3-ylmethylamino)-3-oxopropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-(1,2,4-oxadiazol-3-ylmethylamino)-3-oxopropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-(1,2,4-oxadiazol-3-ylmethylamino)-3-oxopropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(=O)NCc1ncon1.
What is the InChIKey of [3-(1,2,4-oxadiazol-3-ylmethylamino)-3-oxopropyl] 2-methylprop-2-enoate?
The InChIKey is CMGJCNGXQWQMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4/c1-7(2)10(15)16-4-3-9(14)11-5-8-12-6-17-13-8/h6H,1,3-5H2,2H3,(H,11,14).
What are the key properties of [3-(1,2,4-oxadiazol-3-ylmethylamino)-3-oxopropyl] 2-methylprop-2-enoate?
[3-(1,2,4-oxadiazol-3-ylmethylamino)-3-oxopropyl] 2-methylprop-2-enoate has a molecular weight of 239.23 g/mol, XLogP of 0.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,2,4-oxadiazol-3-ylmethylamino)-3-oxopropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 178076792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).