(4-bromophenyl) 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate

C22H22BrNO4 — CID 2200977

IUPAC(4-bromophenyl) 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate
SMILESO=C(Oc1ccc(Br)cc1)C1CCC(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3C2)CC1
InChIInChI=1S/C22H22BrNO4/c23-15-5-9-17(10-6-15)28-22(27)12-3-7-16(8-4-12)24-20(25)18-13-1-2-14(11-13)19(18)21(24)26/h1-2,5-6,9-10,12-14,16,18-19H,3-4,7-8,11H2/t12?,13-,14+,16?,18+,19-
InChIKeyRYXUEXOADKCODB-DFUFSXIOSA-N
MW444.33 g/mol
LogP3.72
Rot. Bonds3

About (4-bromophenyl) 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate

(4-bromophenyl) 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate (PubChem CID 2200977) has the molecular formula C22H22BrNO4 and a molecular weight of 444.33 g/mol. Its IUPAC name is (4-bromophenyl) 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-bromophenyl) 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate
PubChem CID2200977
Molecular FormulaC22H22BrNO4
Molecular Weight444.33 g/mol
Exact Mass443.07
IUPAC Name(4-bromophenyl) 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate
SMILESO=C(Oc1ccc(Br)cc1)C1CCC(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3C2)CC1
InChIInChI=1S/C22H22BrNO4/c23-15-5-9-17(10-6-15)28-22(27)12-3-7-16(8-4-12)24-20(25)18-13-1-2-14(11-13)19(18)21(24)26/h1-2,5-6,9-10,12-14,16,18-19H,3-4,7-8,11H2/t12?,13-,14+,16?,18+,19-
InChIKeyRYXUEXOADKCODB-DFUFSXIOSA-N
XLogP3.72
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate?
The IUPAC name of (4-bromophenyl) 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate (CID 2200977) is (4-bromophenyl) 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for (4-bromophenyl) 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate?
The canonical SMILES for (4-bromophenyl) 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate is O=C(Oc1ccc(Br)cc1)C1CCC(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3C2)CC1.
What is the InChIKey of (4-bromophenyl) 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate?
The InChIKey is RYXUEXOADKCODB-DFUFSXIOSA-N. The full InChI is InChI=1S/C22H22BrNO4/c23-15-5-9-17(10-6-15)28-22(27)12-3-7-16(8-4-12)24-20(25)18-13-1-2-14(11-13)19(18)21(24)26/h1-2,5-6,9-10,12-14,16,18-19H,3-4,7-8,11H2/t12?,13-,14+,16?,18+,19-.
What are the key properties of (4-bromophenyl) 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate?
(4-bromophenyl) 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate has a molecular weight of 444.33 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 2200977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).