(1S,5R,6R,7S)-3-(1-methylpiperidin-1-ium-4-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

About (1S,5R,6R,7S)-3-(1-methylpiperidin-1-ium-4-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

(1S,5R,6R,7S)-3-(1-methylpiperidin-1-ium-4-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 23309337) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is (1S,5R,6R,7S)-3-(1-methylpiperidin-1-ium-4-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Name	(1S,5R,6R,7S)-3-(1-methylpiperidin-1-ium-4-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID	23309337
Molecular Formula	C15H20N2O4
Molecular Weight	292.34 g/mol
Exact Mass	292.14
IUPAC Name	(1S,5R,6R,7S)-3-(1-methylpiperidin-1-ium-4-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILES	C[NH+]1CCC(N2C[C@@]34C=C[C@H](O3)[C@H](C(=O)[O-])[C@H]4C2=O)CC1
InChI	InChI=1S/C15H20N2O4/c1-16-6-3-9(4-7-16)17-8-15-5-2-10(21-15)11(14(19)20)12(15)13(17)18/h2,5,9-12H,3-4,6-8H2,1H3,(H,19,20)/t10-,11-,12-,15+/m0/s1
InChIKey	GTZSZTZSWUSZPY-JUFZMCDQSA-N
XLogP	-2.80
TPSA	74.11 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	2
Heavy Atoms	21
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	292.34
LogP ≤ 5	-2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R,7S)-3-(1-methylpiperidin-1-ium-4-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?

The IUPAC name of (1S,5R,6R,7S)-3-(1-methylpiperidin-1-ium-4-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 23309337) is (1S,5R,6R,7S)-3-(1-methylpiperidin-1-ium-4-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

What is the SMILES notation for (1S,5R,6R,7S)-3-(1-methylpiperidin-1-ium-4-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?

The canonical SMILES for (1S,5R,6R,7S)-3-(1-methylpiperidin-1-ium-4-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is C[NH+]1CCC(N2C[C@@]34C=C[C@H](O3)[C@H](C(=O)[O-])[C@H]4C2=O)CC1.

What is the InChIKey of (1S,5R,6R,7S)-3-(1-methylpiperidin-1-ium-4-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?

The InChIKey is GTZSZTZSWUSZPY-JUFZMCDQSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-16-6-3-9(4-7-16)17-8-15-5-2-10(21-15)11(14(19)20)12(15)13(17)18/h2,5,9-12H,3-4,6-8H2,1H3,(H,19,20)/t10-,11-,12-,15+/m0/s1.

What are the key properties of (1S,5R,6R,7S)-3-(1-methylpiperidin-1-ium-4-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?

(1S,5R,6R,7S)-3-(1-methylpiperidin-1-ium-4-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 292.34 g/mol, XLogP of -2.80, 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-(1-methylpiperidin-1-ium-4-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 23309337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).