diethyl (1R,4S)-7-[(4-aminophenyl)methylidene]-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate

C18H23N3O4 — CID 10641248

IUPACdiethyl (1R,4S)-7-[(4-aminophenyl)methylidene]-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCCOC(=O)N1[C@@H]2CC[C@@H](/C2=C\c2ccc(N)cc2)N1C(=O)OCC
InChIInChI=1S/C18H23N3O4/c1-3-24-17(22)20-15-9-10-16(21(20)18(23)25-4-2)14(15)11-12-5-7-13(19)8-6-12/h5-8,11,15-16H,3-4,9-10,19H2,1-2H3/b14-11-/t15-,16+/m1/s1
InChIKeyGYCZAZZESLVNOR-PSRIFBLRSA-N
MW345.40 g/mol
LogP3.03
Rot. Bonds3

About diethyl (1R,4S)-7-[(4-aminophenyl)methylidene]-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate

diethyl (1R,4S)-7-[(4-aminophenyl)methylidene]-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 10641248) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is diethyl (1R,4S)-7-[(4-aminophenyl)methylidene]-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,4S)-7-[(4-aminophenyl)methylidene]-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID10641248
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Namediethyl (1R,4S)-7-[(4-aminophenyl)methylidene]-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCCOC(=O)N1[C@@H]2CC[C@@H](/C2=C\c2ccc(N)cc2)N1C(=O)OCC
InChIInChI=1S/C18H23N3O4/c1-3-24-17(22)20-15-9-10-16(21(20)18(23)25-4-2)14(15)11-12-5-7-13(19)8-6-12/h5-8,11,15-16H,3-4,9-10,19H2,1-2H3/b14-11-/t15-,16+/m1/s1
InChIKeyGYCZAZZESLVNOR-PSRIFBLRSA-N
XLogP3.03
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl (1R,4S)-7-[(4-aminophenyl)methylidene]-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of diethyl (1R,4S)-7-[(4-aminophenyl)methylidene]-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 10641248) is diethyl (1R,4S)-7-[(4-aminophenyl)methylidene]-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for diethyl (1R,4S)-7-[(4-aminophenyl)methylidene]-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for diethyl (1R,4S)-7-[(4-aminophenyl)methylidene]-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate is CCOC(=O)N1[C@@H]2CC[C@@H](/C2=C\c2ccc(N)cc2)N1C(=O)OCC.
What is the InChIKey of diethyl (1R,4S)-7-[(4-aminophenyl)methylidene]-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is GYCZAZZESLVNOR-PSRIFBLRSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-3-24-17(22)20-15-9-10-16(21(20)18(23)25-4-2)14(15)11-12-5-7-13(19)8-6-12/h5-8,11,15-16H,3-4,9-10,19H2,1-2H3/b14-11-/t15-,16+/m1/s1.
What are the key properties of diethyl (1R,4S)-7-[(4-aminophenyl)methylidene]-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate?
diethyl (1R,4S)-7-[(4-aminophenyl)methylidene]-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 345.40 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,4S)-7-[(4-aminophenyl)methylidene]-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 10641248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).