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

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

propyl (1S,5R,6R,7S)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 21174158) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is propyl (1S,5R,6R,7S)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Name	propyl (1S,5R,6R,7S)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID	21174158
Molecular Formula	C20H23NO4
Molecular Weight	341.41 g/mol
Exact Mass	341.16
IUPAC Name	propyl (1S,5R,6R,7S)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILES	CCCOC(=O)[C@H]1[C@@H]2C=C[C@]3(CN(Cc4ccc(C)cc4)C(=O)[C@H]13)O2
InChI	InChI=1S/C20H23NO4/c1-3-10-24-19(23)16-15-8-9-20(25-15)12-21(18(22)17(16)20)11-14-6-4-13(2)5-7-14/h4-9,15-17H,3,10-12H2,1-2H3/t15-,16-,17-,20+/m0/s1
InChIKey	ZNPLECSPVQREIL-OGNFBWPZSA-N
XLogP	2.23
TPSA	55.84 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	25
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	341.41
LogP ≤ 5	2.23
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 propyl (1S,5R,6R,7S)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?

The IUPAC name of propyl (1S,5R,6R,7S)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 21174158) is propyl (1S,5R,6R,7S)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

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

The canonical SMILES for propyl (1S,5R,6R,7S)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is CCCOC(=O)[C@H]1[C@@H]2C=C[C@]3(CN(Cc4ccc(C)cc4)C(=O)[C@H]13)O2.

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

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

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

propyl (1S,5R,6R,7S)-3-[(4-methylphenyl)methyl]-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 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for propyl (1S,5R,6R,7S)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 21174158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).