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

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

2-methylpropyl (1S,5S,6R,7S)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 23308814) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-methylpropyl (1S,5S,6R,7S)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Name	2-methylpropyl (1S,5S,6R,7S)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID	23308814
Molecular Formula	C20H23NO4
Molecular Weight	341.41 g/mol
Exact Mass	341.16
IUPAC Name	2-methylpropyl (1S,5S,6R,7S)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILES	Cc1ccc(N2C[C@@]34C=C[C@H](O3)[C@H](C(=O)OCC(C)C)[C@@H]4C2=O)cc1
InChI	InChI=1S/C20H23NO4/c1-12(2)10-24-19(23)16-15-8-9-20(25-15)11-21(18(22)17(16)20)14-6-4-13(3)5-7-14/h4-9,12,15-17H,10-11H2,1-3H3/t15-,16-,17+,20+/m0/s1
InChIKey	QNNALCYTHRGLNR-MIALQEHNSA-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,5S,6R,7S)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?

The IUPAC name of 2-methylpropyl (1S,5S,6R,7S)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 23308814) is 2-methylpropyl (1S,5S,6R,7S)-3-(4-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,5S,6R,7S)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?

The canonical SMILES for 2-methylpropyl (1S,5S,6R,7S)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is Cc1ccc(N2C[C@@]34C=C[C@H](O3)[C@H](C(=O)OCC(C)C)[C@@H]4C2=O)cc1.

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

The InChIKey is QNNALCYTHRGLNR-MIALQEHNSA-N. The full InChI is InChI=1S/C20H23NO4/c1-12(2)10-24-19(23)16-15-8-9-20(25-15)11-21(18(22)17(16)20)14-6-4-13(3)5-7-14/h4-9,12,15-17H,10-11H2,1-3H3/t15-,16-,17+,20+/m0/s1.

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

2-methylpropyl (1S,5S,6R,7S)-3-(4-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,5S,6R,7S)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 23308814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).