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

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

methyl (1S,5R,6S,7R)-3-[(1R)-1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 11907332) has the molecular formula C18H18BrNO4 and a molecular weight of 392.25 g/mol. Its IUPAC name is methyl (1S,5R,6S,7R)-3-[(1R)-1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Name	methyl (1S,5R,6S,7R)-3-[(1R)-1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID	11907332
Molecular Formula	C18H18BrNO4
Molecular Weight	392.25 g/mol
Exact Mass	391.04
IUPAC Name	methyl (1S,5R,6S,7R)-3-[(1R)-1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILES	COC(=O)[C@H]1[C@H]2C(=O)N([C@H](C)c3ccc(Br)cc3)C[C@]23C=C[C@H]1O3
InChI	InChI=1S/C18H18BrNO4/c1-10(11-3-5-12(19)6-4-11)20-9-18-8-7-13(24-18)14(17(22)23-2)15(18)16(20)21/h3-8,10,13-15H,9H2,1-2H3/t10-,13-,14-,15+,18-/m1/s1
InChIKey	MUIYZEHVFDZIEZ-CYBWTRRHSA-N
XLogP	2.47
TPSA	55.84 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	3
Heavy Atoms	24
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.25
LogP ≤ 5	2.47
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,5R,6S,7R)-3-[(1R)-1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?

The IUPAC name of methyl (1S,5R,6S,7R)-3-[(1R)-1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 11907332) is methyl (1S,5R,6S,7R)-3-[(1R)-1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

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

The canonical SMILES for methyl (1S,5R,6S,7R)-3-[(1R)-1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is COC(=O)[C@H]1[C@H]2C(=O)N([C@H](C)c3ccc(Br)cc3)C[C@]23C=C[C@H]1O3.

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

The InChIKey is MUIYZEHVFDZIEZ-CYBWTRRHSA-N. The full InChI is InChI=1S/C18H18BrNO4/c1-10(11-3-5-12(19)6-4-11)20-9-18-8-7-13(24-18)14(17(22)23-2)15(18)16(20)21/h3-8,10,13-15H,9H2,1-2H3/t10-,13-,14-,15+,18-/m1/s1.

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

methyl (1S,5R,6S,7R)-3-[(1R)-1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 392.25 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,5R,6S,7R)-3-[(1R)-1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 11907332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).