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

C14H11Cl2NO4 — CID 59180290

IUPACethyl (1R,5R)-1-(3,4-dichlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)C1[C@H]2C(=O)NC(=O)[C@@]12c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H11Cl2NO4/c1-2-21-12(19)10-9-11(18)17-13(20)14(9,10)6-3-4-7(15)8(16)5-6/h3-5,9-10H,2H2,1H3,(H,17,18,20)/t9-,10?,14+/m0/s1
InChIKeyUEWPCUMDQJNJFD-UGJFRGMJSA-N
MW328.15 g/mol
LogP1.70
Rot. Bonds3

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

ethyl (1R,5R)-1-(3,4-dichlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 59180290) has the molecular formula C14H11Cl2NO4 and a molecular weight of 328.15 g/mol. Its IUPAC name is ethyl (1R,5R)-1-(3,4-dichlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5R)-1-(3,4-dichlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
PubChem CID59180290
Molecular FormulaC14H11Cl2NO4
Molecular Weight328.15 g/mol
Exact Mass327.01
IUPAC Nameethyl (1R,5R)-1-(3,4-dichlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)C1[C@H]2C(=O)NC(=O)[C@@]12c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H11Cl2NO4/c1-2-21-12(19)10-9-11(18)17-13(20)14(9,10)6-3-4-7(15)8(16)5-6/h3-5,9-10H,2H2,1H3,(H,17,18,20)/t9-,10?,14+/m0/s1
InChIKeyUEWPCUMDQJNJFD-UGJFRGMJSA-N
XLogP1.70
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.15
LogP ≤ 51.70
H-Bond Donors ≤ 51
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)-1-(3,4-dichlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of ethyl (1R,5R)-1-(3,4-dichlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate (CID 59180290) is ethyl (1R,5R)-1-(3,4-dichlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for ethyl (1R,5R)-1-(3,4-dichlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for ethyl (1R,5R)-1-(3,4-dichlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate is CCOC(=O)C1[C@H]2C(=O)NC(=O)[C@@]12c1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl (1R,5R)-1-(3,4-dichlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is UEWPCUMDQJNJFD-UGJFRGMJSA-N. The full InChI is InChI=1S/C14H11Cl2NO4/c1-2-21-12(19)10-9-11(18)17-13(20)14(9,10)6-3-4-7(15)8(16)5-6/h3-5,9-10H,2H2,1H3,(H,17,18,20)/t9-,10?,14+/m0/s1.
What are the key properties of ethyl (1R,5R)-1-(3,4-dichlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate?
ethyl (1R,5R)-1-(3,4-dichlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 328.15 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5R)-1-(3,4-dichlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 59180290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).