2-[2-[(5S)-5-methyl-2,4-dioxo-9-oxa-3-azabicyclo[4.2.1]non-7-en-3-yl]ethoxy]ethyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate

C17H25NO8 — CID 146636941

About 2-[2-[(5S)-5-methyl-2,4-dioxo-9-oxa-3-azabicyclo[4.2.1]non-7-en-3-yl]ethoxy]ethyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate

2-[2-[(5S)-5-methyl-2,4-dioxo-9-oxa-3-azabicyclo[4.2.1]non-7-en-3-yl]ethoxy]ethyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate (PubChem CID 146636941) has the molecular formula C17H25NO8 and a molecular weight of 371.39 g/mol. Its IUPAC name is 2-[2-[(5S)-5-methyl-2,4-dioxo-9-oxa-3-azabicyclo[4.2.1]non-7-en-3-yl]ethoxy]ethyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate.

Molecular Properties

• Compound Name: 2-[2-[(5S)-5-methyl-2,4-dioxo-9-oxa-3-azabicyclo[4.2.1]non-7-en-3-yl]ethoxy]ethyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
• PubChem CID: 146636941
• Molecular Formula: C17H25NO8
• Molecular Weight: 371.39 g/mol
• Exact Mass: 371.16
• IUPAC Name: 2-[2-[(5S)-5-methyl-2,4-dioxo-9-oxa-3-azabicyclo[4.2.1]non-7-en-3-yl]ethoxy]ethyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
• SMILES: C[C@@H]1C(=O)N(CCOCCOC(=O)C(C)(CO)CO)C(=O)C2C=CC1O2
• InChI: InChI=1S/C17H25NO8/c1-11-12-3-4-13(26-12)15(22)18(14(11)21)5-6-24-7-8-25-16(23)17(2,9-19)10-20/h3-4,11-13,19-20H,5-10H2,1-2H3/t11-,12?,13?/m0/s1
• InChIKey: DHPAAWUIKYMBBA-HIFPTAJRSA-N
• XLogP: -1.13
• TPSA: 122.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.39
LogP ≤ 5	-1.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5S)-5-methyl-2,4-dioxo-9-oxa-3-azabicyclo[4.2.1]non-7-en-3-yl]ethoxy]ethyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?

The IUPAC name of 2-[2-[(5S)-5-methyl-2,4-dioxo-9-oxa-3-azabicyclo[4.2.1]non-7-en-3-yl]ethoxy]ethyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate (CID 146636941) is 2-[2-[(5S)-5-methyl-2,4-dioxo-9-oxa-3-azabicyclo[4.2.1]non-7-en-3-yl]ethoxy]ethyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate.

What is the SMILES notation for 2-[2-[(5S)-5-methyl-2,4-dioxo-9-oxa-3-azabicyclo[4.2.1]non-7-en-3-yl]ethoxy]ethyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?

The canonical SMILES for 2-[2-[(5S)-5-methyl-2,4-dioxo-9-oxa-3-azabicyclo[4.2.1]non-7-en-3-yl]ethoxy]ethyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate is C[C@@H]1C(=O)N(CCOCCOC(=O)C(C)(CO)CO)C(=O)C2C=CC1O2.

What is the InChIKey of 2-[2-[(5S)-5-methyl-2,4-dioxo-9-oxa-3-azabicyclo[4.2.1]non-7-en-3-yl]ethoxy]ethyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?

The InChIKey is DHPAAWUIKYMBBA-HIFPTAJRSA-N. The full InChI is InChI=1S/C17H25NO8/c1-11-12-3-4-13(26-12)15(22)18(14(11)21)5-6-24-7-8-25-16(23)17(2,9-19)10-20/h3-4,11-13,19-20H,5-10H2,1-2H3/t11-,12?,13?/m0/s1.

What are the key properties of 2-[2-[(5S)-5-methyl-2,4-dioxo-9-oxa-3-azabicyclo[4.2.1]non-7-en-3-yl]ethoxy]ethyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?

2-[2-[(5S)-5-methyl-2,4-dioxo-9-oxa-3-azabicyclo[4.2.1]non-7-en-3-yl]ethoxy]ethyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate has a molecular weight of 371.39 g/mol, XLogP of -1.13, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(5S)-5-methyl-2,4-dioxo-9-oxa-3-azabicyclo[4.2.1]non-7-en-3-yl]ethoxy]ethyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate is sourced from PubChem (CID 146636941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).