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

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

(1S,5S,6S,7R)-3-[(1S)-1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (PubChem CID 6546586) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is (1S,5S,6S,7R)-3-[(1S)-1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.

Molecular Properties

Compound Name	(1S,5S,6S,7R)-3-[(1S)-1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
PubChem CID	6546586
Molecular Formula	C18H19NO5
Molecular Weight	329.35 g/mol
Exact Mass	329.13
IUPAC Name	(1S,5S,6S,7R)-3-[(1S)-1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILES	COc1ccc([C@H](C)N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)O)[C@@H]4C2=O)cc1
InChI	InChI=1S/C18H19NO5/c1-10(11-3-5-12(23-2)6-4-11)19-9-18-8-7-13(24-18)14(17(21)22)15(18)16(19)20/h3-8,10,13-15H,9H2,1-2H3,(H,21,22)/t10-,13+,14+,15+,18+/m0/s1
InChIKey	REKWHZMALYIKHA-KXELVBGISA-N
XLogP	1.62
TPSA	76.07 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	24
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	329.35
LogP ≤ 5	1.62
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,5S,6S,7R)-3-[(1S)-1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?

The IUPAC name of (1S,5S,6S,7R)-3-[(1S)-1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (CID 6546586) is (1S,5S,6S,7R)-3-[(1S)-1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.

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

The canonical SMILES for (1S,5S,6S,7R)-3-[(1S)-1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is COc1ccc([C@H](C)N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)O)[C@@H]4C2=O)cc1.

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

The InChIKey is REKWHZMALYIKHA-KXELVBGISA-N. The full InChI is InChI=1S/C18H19NO5/c1-10(11-3-5-12(23-2)6-4-11)19-9-18-8-7-13(24-18)14(17(21)22)15(18)16(19)20/h3-8,10,13-15H,9H2,1-2H3,(H,21,22)/t10-,13+,14+,15+,18+/m0/s1.

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

(1S,5S,6S,7R)-3-[(1S)-1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid has a molecular weight of 329.35 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5S,6S,7R)-3-[(1S)-1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is sourced from PubChem (CID 6546586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).