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

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

propyl (1S,5R,6R,7S)-3-[(1S)-1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 18389857) has the molecular formula C20H22BrNO4 and a molecular weight of 420.30 g/mol. Its IUPAC name is propyl (1S,5R,6R,7S)-3-[(1S)-1-(4-bromophenyl)ethyl]-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-[(1S)-1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID	18389857
Molecular Formula	C20H22BrNO4
Molecular Weight	420.30 g/mol
Exact Mass	419.07
IUPAC Name	propyl (1S,5R,6R,7S)-3-[(1S)-1-(4-bromophenyl)ethyl]-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([C@@H](C)c4ccc(Br)cc4)C(=O)[C@H]13)O2
InChI	InChI=1S/C20H22BrNO4/c1-3-10-25-19(24)16-15-8-9-20(26-15)11-22(18(23)17(16)20)12(2)13-4-6-14(21)7-5-13/h4-9,12,15-17H,3,10-11H2,1-2H3/t12-,15-,16-,17-,20+/m0/s1
InChIKey	FMFOZGYRCXMSOM-VAXKSQPESA-N
XLogP	3.25
TPSA	55.84 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	26
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.30
LogP ≤ 5	3.25
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-[(1S)-1-(4-bromophenyl)ethyl]-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-[(1S)-1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 18389857) is propyl (1S,5R,6R,7S)-3-[(1S)-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 propyl (1S,5R,6R,7S)-3-[(1S)-1-(4-bromophenyl)ethyl]-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-[(1S)-1-(4-bromophenyl)ethyl]-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([C@@H](C)c4ccc(Br)cc4)C(=O)[C@H]13)O2.

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

The InChIKey is FMFOZGYRCXMSOM-VAXKSQPESA-N. The full InChI is InChI=1S/C20H22BrNO4/c1-3-10-25-19(24)16-15-8-9-20(26-15)11-22(18(23)17(16)20)12(2)13-4-6-14(21)7-5-13/h4-9,12,15-17H,3,10-11H2,1-2H3/t12-,15-,16-,17-,20+/m0/s1.

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

propyl (1S,5R,6R,7S)-3-[(1S)-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 420.30 g/mol, XLogP of 3.25, 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-[(1S)-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 18389857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).