2-methylpropyl (1S,5R,6S,7R)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

About 2-methylpropyl (1S,5R,6S,7R)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

2-methylpropyl (1S,5R,6S,7R)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 11874811) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-methylpropyl (1S,5R,6S,7R)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Name	2-methylpropyl (1S,5R,6S,7R)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID	11874811
Molecular Formula	C20H23NO4
Molecular Weight	341.41 g/mol
Exact Mass	341.16
IUPAC Name	2-methylpropyl (1S,5R,6S,7R)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILES	Cc1cccc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)OCC(C)C)[C@H]4C2=O)c1
InChI	InChI=1S/C20H23NO4/c1-12(2)10-24-19(23)16-15-7-8-20(25-15)11-21(18(22)17(16)20)14-6-4-5-13(3)9-14/h4-9,12,15-17H,10-11H2,1-3H3/t15-,16-,17+,20-/m1/s1
InChIKey	VHQBMZYVJDGAKZ-PDOICOKGSA-N
XLogP	2.48
TPSA	55.84 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	25
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	341.41
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	0
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 2-methylpropyl (1S,5R,6S,7R)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?

The IUPAC name of 2-methylpropyl (1S,5R,6S,7R)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 11874811) is 2-methylpropyl (1S,5R,6S,7R)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

What is the SMILES notation for 2-methylpropyl (1S,5R,6S,7R)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?

The canonical SMILES for 2-methylpropyl (1S,5R,6S,7R)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is Cc1cccc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)OCC(C)C)[C@H]4C2=O)c1.

What is the InChIKey of 2-methylpropyl (1S,5R,6S,7R)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?

The InChIKey is VHQBMZYVJDGAKZ-PDOICOKGSA-N. The full InChI is InChI=1S/C20H23NO4/c1-12(2)10-24-19(23)16-15-7-8-20(25-15)11-21(18(22)17(16)20)14-6-4-5-13(3)9-14/h4-9,12,15-17H,10-11H2,1-3H3/t15-,16-,17+,20-/m1/s1.

What are the key properties of 2-methylpropyl (1S,5R,6S,7R)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?

2-methylpropyl (1S,5R,6S,7R)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 341.41 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (1S,5R,6S,7R)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 11874811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).