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

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

(1R,5S,6R,7S)-4-oxo-3-[(1S)-1-pyridin-3-ylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (PubChem CID 99941001) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is (1R,5S,6R,7S)-4-oxo-3-[(1S)-1-pyridin-3-ylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.

Molecular Properties

Compound Name	(1R,5S,6R,7S)-4-oxo-3-[(1S)-1-pyridin-3-ylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
PubChem CID	99941001
Molecular Formula	C16H16N2O4
Molecular Weight	300.31 g/mol
Exact Mass	300.11
IUPAC Name	(1R,5S,6R,7S)-4-oxo-3-[(1S)-1-pyridin-3-ylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILES	C[C@@H](c1cccnc1)N1C[C@]23C=C[C@H](O2)[C@H](C(=O)O)[C@@H]3C1=O
InChI	InChI=1S/C16H16N2O4/c1-9(10-3-2-6-17-7-10)18-8-16-5-4-11(22-16)12(15(20)21)13(16)14(18)19/h2-7,9,11-13H,8H2,1H3,(H,20,21)/t9-,11-,12-,13+,16-/m0/s1
InChIKey	YJVLFNZBZUJYKU-JAZUZQGESA-N
XLogP	1.01
TPSA	79.73 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	3
Heavy Atoms	22
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	300.31
LogP ≤ 5	1.01
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 (1R,5S,6R,7S)-4-oxo-3-[(1S)-1-pyridin-3-ylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?

The IUPAC name of (1R,5S,6R,7S)-4-oxo-3-[(1S)-1-pyridin-3-ylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (CID 99941001) is (1R,5S,6R,7S)-4-oxo-3-[(1S)-1-pyridin-3-ylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.

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

The canonical SMILES for (1R,5S,6R,7S)-4-oxo-3-[(1S)-1-pyridin-3-ylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is C[C@@H](c1cccnc1)N1C[C@]23C=C[C@H](O2)[C@H](C(=O)O)[C@@H]3C1=O.

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

The InChIKey is YJVLFNZBZUJYKU-JAZUZQGESA-N. The full InChI is InChI=1S/C16H16N2O4/c1-9(10-3-2-6-17-7-10)18-8-16-5-4-11(22-16)12(15(20)21)13(16)14(18)19/h2-7,9,11-13H,8H2,1H3,(H,20,21)/t9-,11-,12-,13+,16-/m0/s1.

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

(1R,5S,6R,7S)-4-oxo-3-[(1S)-1-pyridin-3-ylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid has a molecular weight of 300.31 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,6R,7S)-4-oxo-3-[(1S)-1-pyridin-3-ylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is sourced from PubChem (CID 99941001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).