ethyl (1R,5R,6R)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate

C20H15BrClNO4 — CID 27554126

IUPACethyl (1R,5R,6R)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@]12c1ccc(Cl)cc1
InChIInChI=1S/C20H15BrClNO4/c1-2-27-18(25)16-15-17(24)23(14-9-5-12(21)6-10-14)19(26)20(15,16)11-3-7-13(22)8-4-11/h3-10,15-16H,2H2,1H3/t15-,16-,20+/m0/s1
InChIKeyCCPRXSMQSZTWCJ-TWOQFEAHSA-N
MW448.70 g/mol
LogP3.72
Rot. Bonds4

About ethyl (1R,5R,6R)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate

ethyl (1R,5R,6R)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 27554126) has the molecular formula C20H15BrClNO4 and a molecular weight of 448.70 g/mol. Its IUPAC name is ethyl (1R,5R,6R)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5R,6R)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
PubChem CID27554126
Molecular FormulaC20H15BrClNO4
Molecular Weight448.70 g/mol
Exact Mass446.99
IUPAC Nameethyl (1R,5R,6R)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@]12c1ccc(Cl)cc1
InChIInChI=1S/C20H15BrClNO4/c1-2-27-18(25)16-15-17(24)23(14-9-5-12(21)6-10-14)19(26)20(15,16)11-3-7-13(22)8-4-11/h3-10,15-16H,2H2,1H3/t15-,16-,20+/m0/s1
InChIKeyCCPRXSMQSZTWCJ-TWOQFEAHSA-N
XLogP3.72
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.70
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5R,6R)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of ethyl (1R,5R,6R)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate (CID 27554126) is ethyl (1R,5R,6R)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for ethyl (1R,5R,6R)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for ethyl (1R,5R,6R)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate is CCOC(=O)[C@@H]1[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@]12c1ccc(Cl)cc1.
What is the InChIKey of ethyl (1R,5R,6R)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is CCPRXSMQSZTWCJ-TWOQFEAHSA-N. The full InChI is InChI=1S/C20H15BrClNO4/c1-2-27-18(25)16-15-17(24)23(14-9-5-12(21)6-10-14)19(26)20(15,16)11-3-7-13(22)8-4-11/h3-10,15-16H,2H2,1H3/t15-,16-,20+/m0/s1.
What are the key properties of ethyl (1R,5R,6R)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate?
ethyl (1R,5R,6R)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 448.70 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5R,6R)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 27554126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).