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

C23H21Br2NO3 — CID 124921408

IUPACethyl (1S,5R,6S)-2-benzoyl-5-benzyl-7,7-dibromo-2-azabicyclo[4.1.0]hept-3-ene-5-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccccc2)C=CN(C(=O)c2ccccc2)[C@H]2[C@H]1C2(Br)Br
InChIInChI=1S/C23H21Br2NO3/c1-2-29-21(28)22(15-16-9-5-3-6-10-16)13-14-26(19-18(22)23(19,24)25)20(27)17-11-7-4-8-12-17/h3-14,18-19H,2,15H2,1H3/t18-,19+,22+/m1/s1
InChIKeyRHBCGXBNESURMI-DXIQSLLYSA-N
MW519.23 g/mol
LogP4.93
Rot. Bonds5

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

ethyl (1S,5R,6S)-2-benzoyl-5-benzyl-7,7-dibromo-2-azabicyclo[4.1.0]hept-3-ene-5-carboxylate (PubChem CID 124921408) has the molecular formula C23H21Br2NO3 and a molecular weight of 519.23 g/mol. Its IUPAC name is ethyl (1S,5R,6S)-2-benzoyl-5-benzyl-7,7-dibromo-2-azabicyclo[4.1.0]hept-3-ene-5-carboxylate.

Molecular Properties

Compound Nameethyl (1S,5R,6S)-2-benzoyl-5-benzyl-7,7-dibromo-2-azabicyclo[4.1.0]hept-3-ene-5-carboxylate
PubChem CID124921408
Molecular FormulaC23H21Br2NO3
Molecular Weight519.23 g/mol
Exact Mass516.99
IUPAC Nameethyl (1S,5R,6S)-2-benzoyl-5-benzyl-7,7-dibromo-2-azabicyclo[4.1.0]hept-3-ene-5-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccccc2)C=CN(C(=O)c2ccccc2)[C@H]2[C@H]1C2(Br)Br
InChIInChI=1S/C23H21Br2NO3/c1-2-29-21(28)22(15-16-9-5-3-6-10-16)13-14-26(19-18(22)23(19,24)25)20(27)17-11-7-4-8-12-17/h3-14,18-19H,2,15H2,1H3/t18-,19+,22+/m1/s1
InChIKeyRHBCGXBNESURMI-DXIQSLLYSA-N
XLogP4.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.23
LogP ≤ 54.93
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-dichloro-2-azabicyclo[4.1.0]heptane-5-carboxylate
CID 125180734
ethyl (1R,5R,6S)-2-benzoyl-5-benzyl-7,7-dibromo-2-azabicyclo[4.1.0]hept-3-ene-4-carboxylate
CID 6553607
ethyl 1-benzylcyclopropane-1-carboxylate
CID 12619318
diethyl 2-[(2S)-1-benzoyl-5-benzyl-5-ethoxycarbonylpyrrolidin-2-yl]-2-methylpropanedioate
CID 11071259
ethyl 4-benzamido-1-benzylpiperidine-4-carboxylate
CID 3044661
diethyl (Z)-2-phenyl-3-(2-phenylethyl)but-2-enedioate
CID 154407365
ethyl 5-benzyl-4H-1,2-oxazole-5-carboxylate
CID 142637042
ethyl 2-(4-benzyl-4-hydroxycyclohexyl)acetate
CID 58909897
ethyl (1R)-1-benzyl-2,2-diphenylcyclopropane-1-carboxylate
CID 166441676
ethyl (1S,5R,6R,7S)-2-benzoyl-5-benzyl-7-bromo-2-azabicyclo[4.1.0]hept-3-ene-4-carboxylate
CID 10812992
ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572
ethyl 1-benzoylaziridine-2-carboxylate
CID 121014721

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,5R,6S)-2-benzoyl-5-benzyl-7,7-dibromo-2-azabicyclo[4.1.0]hept-3-ene-5-carboxylate?
The IUPAC name of ethyl (1S,5R,6S)-2-benzoyl-5-benzyl-7,7-dibromo-2-azabicyclo[4.1.0]hept-3-ene-5-carboxylate (CID 124921408) is ethyl (1S,5R,6S)-2-benzoyl-5-benzyl-7,7-dibromo-2-azabicyclo[4.1.0]hept-3-ene-5-carboxylate.
What is the SMILES notation for ethyl (1S,5R,6S)-2-benzoyl-5-benzyl-7,7-dibromo-2-azabicyclo[4.1.0]hept-3-ene-5-carboxylate?
The canonical SMILES for ethyl (1S,5R,6S)-2-benzoyl-5-benzyl-7,7-dibromo-2-azabicyclo[4.1.0]hept-3-ene-5-carboxylate is CCOC(=O)[C@]1(Cc2ccccc2)C=CN(C(=O)c2ccccc2)[C@H]2[C@H]1C2(Br)Br.
What is the InChIKey of ethyl (1S,5R,6S)-2-benzoyl-5-benzyl-7,7-dibromo-2-azabicyclo[4.1.0]hept-3-ene-5-carboxylate?
The InChIKey is RHBCGXBNESURMI-DXIQSLLYSA-N. The full InChI is InChI=1S/C23H21Br2NO3/c1-2-29-21(28)22(15-16-9-5-3-6-10-16)13-14-26(19-18(22)23(19,24)25)20(27)17-11-7-4-8-12-17/h3-14,18-19H,2,15H2,1H3/t18-,19+,22+/m1/s1.
What are the key properties of ethyl (1S,5R,6S)-2-benzoyl-5-benzyl-7,7-dibromo-2-azabicyclo[4.1.0]hept-3-ene-5-carboxylate?
ethyl (1S,5R,6S)-2-benzoyl-5-benzyl-7,7-dibromo-2-azabicyclo[4.1.0]hept-3-ene-5-carboxylate has a molecular weight of 519.23 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,5R,6S)-2-benzoyl-5-benzyl-7,7-dibromo-2-azabicyclo[4.1.0]hept-3-ene-5-carboxylate is sourced from PubChem (CID 124921408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).