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

C15H11BrNO4- — CID 11869741

IUPAC(1R,5S,6R,7S)-3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESO=C([O-])[C@H]1[C@@H]2C=C[C@@]3(CN(c4ccccc4Br)C(=O)[C@@H]13)O2
InChIInChI=1S/C15H12BrNO4/c16-8-3-1-2-4-9(8)17-7-15-6-5-10(21-15)11(14(19)20)12(15)13(17)18/h1-6,10-12H,7H2,(H,19,20)/p-1/t10-,11-,12+,15-/m0/s1
InChIKeyYSWNWJUKLUOERO-OHTBPHCPSA-M
MW349.16 g/mol
LogP0.49
Rot. Bonds2

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

(1R,5S,6R,7S)-3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 11869741) has the molecular formula C15H11BrNO4- and a molecular weight of 349.16 g/mol. Its IUPAC name is (1R,5S,6R,7S)-3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Name(1R,5S,6R,7S)-3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID11869741
Molecular FormulaC15H11BrNO4-
Molecular Weight349.16 g/mol
Exact Mass347.99
IUPAC Name(1R,5S,6R,7S)-3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESO=C([O-])[C@H]1[C@@H]2C=C[C@@]3(CN(c4ccccc4Br)C(=O)[C@@H]13)O2
InChIInChI=1S/C15H12BrNO4/c16-8-3-1-2-4-9(8)17-7-15-6-5-10(21-15)11(14(19)20)12(15)13(17)18/h1-6,10-12H,7H2,(H,19,20)/p-1/t10-,11-,12+,15-/m0/s1
InChIKeyYSWNWJUKLUOERO-OHTBPHCPSA-M
XLogP0.49
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.16
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(1S,5S,6R,7R)-3-(2-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11877166
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
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
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
(1R,5S,6R,7R)-3-(4-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 18389687
(1R,5R,6R,7S)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 6953750
(1R,5S,6S,7R)-3-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 23308589
(5S,7R)-3-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 87048621
(1R,5R,6S,7R)-3-(2-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 99975426

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,7S)-3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of (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) is (1R,5S,6R,7S)-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 (1R,5S,6R,7S)-3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for (1R,5S,6R,7S)-3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is O=C([O-])[C@H]1[C@@H]2C=C[C@@]3(CN(c4ccccc4Br)C(=O)[C@@H]13)O2.
What is the InChIKey of (1R,5S,6R,7S)-3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is YSWNWJUKLUOERO-OHTBPHCPSA-M. The full InChI is InChI=1S/C15H12BrNO4/c16-8-3-1-2-4-9(8)17-7-15-6-5-10(21-15)11(14(19)20)12(15)13(17)18/h1-6,10-12H,7H2,(H,19,20)/p-1/t10-,11-,12+,15-/m0/s1.
What are the key properties of (1R,5S,6R,7S)-3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
(1R,5S,6R,7S)-3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 349.16 g/mol, XLogP of 0.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R,7S)-3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 11869741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).