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

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

methyl (1S,5S,6R,7R)-4-oxo-3-[(1S)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 7083172) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is methyl (1S,5S,6R,7R)-4-oxo-3-[(1S)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Name	methyl (1S,5S,6R,7R)-4-oxo-3-[(1S)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID	7083172
Molecular Formula	C18H19NO4
Molecular Weight	313.35 g/mol
Exact Mass	313.13
IUPAC Name	methyl (1S,5S,6R,7R)-4-oxo-3-[(1S)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILES	COC(=O)[C@H]1[C@H]2C=C[C@]3(CN([C@@H](C)c4ccccc4)C(=O)[C@@H]13)O2
InChI	InChI=1S/C18H19NO4/c1-11(12-6-4-3-5-7-12)19-10-18-9-8-13(23-18)14(17(21)22-2)15(18)16(19)20/h3-9,11,13-15H,10H2,1-2H3/t11-,13+,14-,15+,18+/m0/s1
InChIKey	KNDMWRNUGYJRIY-RSLZBJJISA-N
XLogP	1.70
TPSA	55.84 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	3
Heavy Atoms	23
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	313.35
LogP ≤ 5	1.70
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 methyl (1S,5S,6R,7R)-4-oxo-3-[(1S)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?

The IUPAC name of methyl (1S,5S,6R,7R)-4-oxo-3-[(1S)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 7083172) is methyl (1S,5S,6R,7R)-4-oxo-3-[(1S)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

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

The canonical SMILES for methyl (1S,5S,6R,7R)-4-oxo-3-[(1S)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is COC(=O)[C@H]1[C@H]2C=C[C@]3(CN([C@@H](C)c4ccccc4)C(=O)[C@@H]13)O2.

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

The InChIKey is KNDMWRNUGYJRIY-RSLZBJJISA-N. The full InChI is InChI=1S/C18H19NO4/c1-11(12-6-4-3-5-7-12)19-10-18-9-8-13(23-18)14(17(21)22-2)15(18)16(19)20/h3-9,11,13-15H,10H2,1-2H3/t11-,13+,14-,15+,18+/m0/s1.

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

methyl (1S,5S,6R,7R)-4-oxo-3-[(1S)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 313.35 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,5S,6R,7R)-4-oxo-3-[(1S)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 7083172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).