[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate

C15H15N3O6 — CID 16600039

IUPAC[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
SMILESO=C(COC(=O)CN1C(=O)C2CC=CCC2C1=O)Nc1ccon1
InChIInChI=1S/C15H15N3O6/c19-12(16-11-5-6-24-17-11)8-23-13(20)7-18-14(21)9-3-1-2-4-10(9)15(18)22/h1-2,5-6,9-10H,3-4,7-8H2,(H,16,17,19)
InChIKeyBZMJETDHLNBFDU-UHFFFAOYSA-N
MW333.30 g/mol
LogP0.11
Rot. Bonds5

About [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate

[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate (PubChem CID 16600039) has the molecular formula C15H15N3O6 and a molecular weight of 333.30 g/mol. Its IUPAC name is [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate.

Molecular Properties

Compound Name[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
PubChem CID16600039
Molecular FormulaC15H15N3O6
Molecular Weight333.30 g/mol
Exact Mass333.10
IUPAC Name[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
SMILESO=C(COC(=O)CN1C(=O)C2CC=CCC2C1=O)Nc1ccon1
InChIInChI=1S/C15H15N3O6/c19-12(16-11-5-6-24-17-11)8-23-13(20)7-18-14(21)9-3-1-2-4-10(9)15(18)22/h1-2,5-6,9-10H,3-4,7-8H2,(H,16,17,19)
InChIKeyBZMJETDHLNBFDU-UHFFFAOYSA-N
XLogP0.11
TPSA118.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
The IUPAC name of [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate (CID 16600039) is [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate.
What is the SMILES notation for [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
The canonical SMILES for [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate is O=C(COC(=O)CN1C(=O)C2CC=CCC2C1=O)Nc1ccon1.
What is the InChIKey of [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
The InChIKey is BZMJETDHLNBFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O6/c19-12(16-11-5-6-24-17-11)8-23-13(20)7-18-14(21)9-3-1-2-4-10(9)15(18)22/h1-2,5-6,9-10H,3-4,7-8H2,(H,16,17,19).
What are the key properties of [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate has a molecular weight of 333.30 g/mol, XLogP of 0.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate is sourced from PubChem (CID 16600039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).