ethyl (1S,5R,6R,7S)-2-benzoyl-5-benzyl-7-bromo-2-azabicyclo[4.1.0]hept-3-ene-4-carboxylate

C23H22BrNO3 — CID 10812992

IUPACethyl (1S,5R,6R,7S)-2-benzoyl-5-benzyl-7-bromo-2-azabicyclo[4.1.0]hept-3-ene-4-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccccc2)[C@@H]2[C@@H](Br)[C@@H]2[C@H]1Cc1ccccc1
InChIInChI=1S/C23H22BrNO3/c1-2-28-23(27)18-14-25(22(26)16-11-7-4-8-12-16)21-19(20(21)24)17(18)13-15-9-5-3-6-10-15/h3-12,14,17,19-21H,2,13H2,1H3/t17-,19-,20-,21-/m0/s1
InChIKeyVIQZLUWUNOGPIY-VMXMFDLUSA-N
MW440.34 g/mol
LogP4.21
Rot. Bonds5

About ethyl (1S,5R,6R,7S)-2-benzoyl-5-benzyl-7-bromo-2-azabicyclo[4.1.0]hept-3-ene-4-carboxylate

ethyl (1S,5R,6R,7S)-2-benzoyl-5-benzyl-7-bromo-2-azabicyclo[4.1.0]hept-3-ene-4-carboxylate (PubChem CID 10812992) has the molecular formula C23H22BrNO3 and a molecular weight of 440.34 g/mol. Its IUPAC name is ethyl (1S,5R,6R,7S)-2-benzoyl-5-benzyl-7-bromo-2-azabicyclo[4.1.0]hept-3-ene-4-carboxylate.

Molecular Properties

Compound Nameethyl (1S,5R,6R,7S)-2-benzoyl-5-benzyl-7-bromo-2-azabicyclo[4.1.0]hept-3-ene-4-carboxylate
PubChem CID10812992
Molecular FormulaC23H22BrNO3
Molecular Weight440.34 g/mol
Exact Mass439.08
IUPAC Nameethyl (1S,5R,6R,7S)-2-benzoyl-5-benzyl-7-bromo-2-azabicyclo[4.1.0]hept-3-ene-4-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccccc2)[C@@H]2[C@@H](Br)[C@@H]2[C@H]1Cc1ccccc1
InChIInChI=1S/C23H22BrNO3/c1-2-28-23(27)18-14-25(22(26)16-11-7-4-8-12-16)21-19(20(21)24)17(18)13-15-9-5-3-6-10-15/h3-12,14,17,19-21H,2,13H2,1H3/t17-,19-,20-,21-/m0/s1
InChIKeyVIQZLUWUNOGPIY-VMXMFDLUSA-N
XLogP4.21
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.34
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1R,5R,6S)-2-benzoyl-5-benzyl-7,7-dibromo-2-azabicyclo[4.1.0]hept-3-ene-4-carboxylate
CID 6553607
CID 158970570
CID 158970570
diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 54682554
diethyl 1-benzoyl-2,5-dimethylpyrrole-3,4-dicarboxylate
CID 11371307
ethyl benzoate;phthalic acid
CID 159584831
[(2R,3R)-1-benzoyl-3-benzyl-4-oxoazetidin-2-yl]methyl benzoate
CID 101110669
chloroethane;ethyl benzoate
CID 91175503
ethyl benzoate;toluene
CID 23150750
ethyl 2-benzyl-6,6-dimethyl-2,5-dihydro-1H-pyridine-3-carboxylate
CID 67033574
ethyl 2-benzyl-1-methyl-3,4-dihydro-2H-pyridine-5-carboxylate
CID 10682718
diethyl 3,4-dihydroxy-1-phenylpyrrole-2,5-dicarboxylate
CID 2801528
ethyl 3-bromo-4-phenylmethoxybenzoate
CID 54793242

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,5R,6R,7S)-2-benzoyl-5-benzyl-7-bromo-2-azabicyclo[4.1.0]hept-3-ene-4-carboxylate?
The IUPAC name of ethyl (1S,5R,6R,7S)-2-benzoyl-5-benzyl-7-bromo-2-azabicyclo[4.1.0]hept-3-ene-4-carboxylate (CID 10812992) is ethyl (1S,5R,6R,7S)-2-benzoyl-5-benzyl-7-bromo-2-azabicyclo[4.1.0]hept-3-ene-4-carboxylate.
What is the SMILES notation for ethyl (1S,5R,6R,7S)-2-benzoyl-5-benzyl-7-bromo-2-azabicyclo[4.1.0]hept-3-ene-4-carboxylate?
The canonical SMILES for ethyl (1S,5R,6R,7S)-2-benzoyl-5-benzyl-7-bromo-2-azabicyclo[4.1.0]hept-3-ene-4-carboxylate is CCOC(=O)C1=CN(C(=O)c2ccccc2)[C@@H]2[C@@H](Br)[C@@H]2[C@H]1Cc1ccccc1.
What is the InChIKey of ethyl (1S,5R,6R,7S)-2-benzoyl-5-benzyl-7-bromo-2-azabicyclo[4.1.0]hept-3-ene-4-carboxylate?
The InChIKey is VIQZLUWUNOGPIY-VMXMFDLUSA-N. The full InChI is InChI=1S/C23H22BrNO3/c1-2-28-23(27)18-14-25(22(26)16-11-7-4-8-12-16)21-19(20(21)24)17(18)13-15-9-5-3-6-10-15/h3-12,14,17,19-21H,2,13H2,1H3/t17-,19-,20-,21-/m0/s1.
What are the key properties of ethyl (1S,5R,6R,7S)-2-benzoyl-5-benzyl-7-bromo-2-azabicyclo[4.1.0]hept-3-ene-4-carboxylate?
ethyl (1S,5R,6R,7S)-2-benzoyl-5-benzyl-7-bromo-2-azabicyclo[4.1.0]hept-3-ene-4-carboxylate has a molecular weight of 440.34 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,5R,6R,7S)-2-benzoyl-5-benzyl-7-bromo-2-azabicyclo[4.1.0]hept-3-ene-4-carboxylate is sourced from PubChem (CID 10812992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).