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

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

(1S,5R,6S,7S)-3-[(1S)-1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (PubChem CID 18555993) has the molecular formula C17H16BrNO4 and a molecular weight of 378.22 g/mol. Its IUPAC name is (1S,5R,6S,7S)-3-[(1S)-1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.

Molecular Properties

Compound Name	(1S,5R,6S,7S)-3-[(1S)-1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
PubChem CID	18555993
Molecular Formula	C17H16BrNO4
Molecular Weight	378.22 g/mol
Exact Mass	377.03
IUPAC Name	(1S,5R,6S,7S)-3-[(1S)-1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILES	C[C@@H](c1ccc(Br)cc1)N1C[C@@]23C=C[C@H](O2)[C@@H](C(=O)O)[C@H]3C1=O
InChI	InChI=1S/C17H16BrNO4/c1-9(10-2-4-11(18)5-3-10)19-8-17-7-6-12(23-17)13(16(21)22)14(17)15(19)20/h2-7,9,12-14H,8H2,1H3,(H,21,22)/t9-,12-,13+,14-,17+/m0/s1
InChIKey	GOQWWHKSTWYHTI-CGDNQSTKSA-N
XLogP	2.38
TPSA	66.84 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	3
Heavy Atoms	23
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.22
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (1S,5R,6S,7S)-3-[(1S)-1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (CID 18555993) is (1S,5R,6S,7S)-3-[(1S)-1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.

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

The canonical SMILES for (1S,5R,6S,7S)-3-[(1S)-1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is C[C@@H](c1ccc(Br)cc1)N1C[C@@]23C=C[C@H](O2)[C@@H](C(=O)O)[C@H]3C1=O.

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

The InChIKey is GOQWWHKSTWYHTI-CGDNQSTKSA-N. The full InChI is InChI=1S/C17H16BrNO4/c1-9(10-2-4-11(18)5-3-10)19-8-17-7-6-12(23-17)13(16(21)22)14(17)15(19)20/h2-7,9,12-14H,8H2,1H3,(H,21,22)/t9-,12-,13+,14-,17+/m0/s1.

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

(1S,5R,6S,7S)-3-[(1S)-1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid has a molecular weight of 378.22 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R,6S,7S)-3-[(1S)-1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is sourced from PubChem (CID 18555993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).