(1S,5R,6R,7S)-3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

C16H20N2O4 — CID 98366257

About (1S,5R,6R,7S)-3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

(1S,5R,6R,7S)-3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (PubChem CID 98366257) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is (1S,5R,6R,7S)-3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.

Molecular Properties

• Compound Name: (1S,5R,6R,7S)-3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
• PubChem CID: 98366257
• Molecular Formula: C16H20N2O4
• Molecular Weight: 304.35 g/mol
• Exact Mass: 304.14
• IUPAC Name: (1S,5R,6R,7S)-3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
• SMILES: O=C(O)[C@H]1[C@@H]2C=C[C@]3(CN([C@@H]4CN5CCC4CC5)C(=O)[C@H]13)O2
• InChI: InChI=1S/C16H20N2O4/c19-14-13-12(15(20)21)11-1-4-16(13,22-11)8-18(14)10-7-17-5-2-9(10)3-6-17/h1,4,9-13H,2-3,5-8H2,(H,20,21)/t10-,11+,12+,13+,16-/m1/s1
• InChIKey: RLJSXOYOJXBROB-FDZNKFEOSA-N
• XLogP: -0.05
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	304.35
LogP ≤ 5	-0.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R,7S)-3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?

The IUPAC name of (1S,5R,6R,7S)-3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (CID 98366257) is (1S,5R,6R,7S)-3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.

What is the SMILES notation for (1S,5R,6R,7S)-3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?

The canonical SMILES for (1S,5R,6R,7S)-3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is O=C(O)[C@H]1[C@@H]2C=C[C@]3(CN([C@@H]4CN5CCC4CC5)C(=O)[C@H]13)O2.

What is the InChIKey of (1S,5R,6R,7S)-3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?

The InChIKey is RLJSXOYOJXBROB-FDZNKFEOSA-N. The full InChI is InChI=1S/C16H20N2O4/c19-14-13-12(15(20)21)11-1-4-16(13,22-11)8-18(14)10-7-17-5-2-9(10)3-6-17/h1,4,9-13H,2-3,5-8H2,(H,20,21)/t10-,11+,12+,13+,16-/m1/s1.

What are the key properties of (1S,5R,6R,7S)-3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?

(1S,5R,6R,7S)-3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid has a molecular weight of 304.35 g/mol, XLogP of -0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R,6R,7S)-3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is sourced from PubChem (CID 98366257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).