ethyl (1R,5R,6S,7R)-3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

C17H16BrNO4 — CID 124713115

IUPACethyl (1R,5R,6S,7R)-3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2C(=O)N(c3ccccc3Br)C[C@@]23C=C[C@H]1O3
InChIInChI=1S/C17H16BrNO4/c1-2-22-16(21)13-12-7-8-17(23-12)9-19(15(20)14(13)17)11-6-4-3-5-10(11)18/h3-8,12-14H,2,9H2,1H3/t12-,13-,14+,17+/m1/s1
InChIKeyDLTNMNJPGRCWKJ-WVZRYYJFSA-N
MW378.22 g/mol
LogP2.30
Rot. Bonds3

About ethyl (1R,5R,6S,7R)-3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

ethyl (1R,5R,6S,7R)-3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 124713115) has the molecular formula C17H16BrNO4 and a molecular weight of 378.22 g/mol. Its IUPAC name is ethyl (1R,5R,6S,7R)-3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5R,6S,7R)-3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID124713115
Molecular FormulaC17H16BrNO4
Molecular Weight378.22 g/mol
Exact Mass377.03
IUPAC Nameethyl (1R,5R,6S,7R)-3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2C(=O)N(c3ccccc3Br)C[C@@]23C=C[C@H]1O3
InChIInChI=1S/C17H16BrNO4/c1-2-22-16(21)13-12-7-8-17(23-12)9-19(15(20)14(13)17)11-6-4-3-5-10(11)18/h3-8,12-14H,2,9H2,1H3/t12-,13-,14+,17+/m1/s1
InChIKeyDLTNMNJPGRCWKJ-WVZRYYJFSA-N
XLogP2.30
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl (1R,5S,6S,7R)-3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 19181332
propyl (1S,5R,6S,7R)-3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11878040
butyl (1R,5R,6S,7R)-3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 124714561
butyl 3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 4254102
benzyl (5S,6R,7R)-3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 91653729
ethyl (1R,5R,6R,7R)-3-(2-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 124722509
ethyl (1R,5R,6S,7S)-3-(4-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 163099843
(1R,5S,6R,7S)-3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11869741
methyl (1R,5S,6R,7S)-3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 941354
propyl (1R,5R,6S,7R)-3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 124723915
propyl (1R,5S,6R,7R)-3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 98148362
ethyl 3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 3154597

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5R,6S,7R)-3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of ethyl (1R,5R,6S,7R)-3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 124713115) is ethyl (1R,5R,6S,7R)-3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for ethyl (1R,5R,6S,7R)-3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for ethyl (1R,5R,6S,7R)-3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is CCOC(=O)[C@H]1[C@H]2C(=O)N(c3ccccc3Br)C[C@@]23C=C[C@H]1O3.
What is the InChIKey of ethyl (1R,5R,6S,7R)-3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is DLTNMNJPGRCWKJ-WVZRYYJFSA-N. The full InChI is InChI=1S/C17H16BrNO4/c1-2-22-16(21)13-12-7-8-17(23-12)9-19(15(20)14(13)17)11-6-4-3-5-10(11)18/h3-8,12-14H,2,9H2,1H3/t12-,13-,14+,17+/m1/s1.
What are the key properties of ethyl (1R,5R,6S,7R)-3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
ethyl (1R,5R,6S,7R)-3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 378.22 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5R,6S,7R)-3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 124713115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).