benzyl [(5R)-3-(6-bromo-1-oxohex-4-en-2-ylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-2-yl] carbonate

C19H18BrNO6 — CID 87244101

IUPACbenzyl [(5R)-3-(6-bromo-1-oxohex-4-en-2-ylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-2-yl] carbonate
SMILESO=CC(CC=CCBr)=C1O[C@@H]2CC(=O)N2C1OC(=O)OCc1ccccc1
InChIInChI=1S/C19H18BrNO6/c20-9-5-4-8-14(11-22)17-18(21-15(23)10-16(21)26-17)27-19(24)25-12-13-6-2-1-3-7-13/h1-7,11,16,18H,8-10,12H2/t16-,18?/m1/s1
InChIKeyFBFWSNMAWMGYSX-PYUWXLGESA-N
MW436.26 g/mol
LogP3.05
Rot. Bonds7

About benzyl [(5R)-3-(6-bromo-1-oxohex-4-en-2-ylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-2-yl] carbonate

benzyl [(5R)-3-(6-bromo-1-oxohex-4-en-2-ylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-2-yl] carbonate (PubChem CID 87244101) has the molecular formula C19H18BrNO6 and a molecular weight of 436.26 g/mol. Its IUPAC name is benzyl [(5R)-3-(6-bromo-1-oxohex-4-en-2-ylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-2-yl] carbonate.

Molecular Properties

Compound Namebenzyl [(5R)-3-(6-bromo-1-oxohex-4-en-2-ylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-2-yl] carbonate
PubChem CID87244101
Molecular FormulaC19H18BrNO6
Molecular Weight436.26 g/mol
Exact Mass435.03
IUPAC Namebenzyl [(5R)-3-(6-bromo-1-oxohex-4-en-2-ylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-2-yl] carbonate
SMILESO=CC(CC=CCBr)=C1O[C@@H]2CC(=O)N2C1OC(=O)OCc1ccccc1
InChIInChI=1S/C19H18BrNO6/c20-9-5-4-8-14(11-22)17-18(21-15(23)10-16(21)26-17)27-19(24)25-12-13-6-2-1-3-7-13/h1-7,11,16,18H,8-10,12H2/t16-,18?/m1/s1
InChIKeyFBFWSNMAWMGYSX-PYUWXLGESA-N
XLogP3.05
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.26
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzyl (3Z,5R)-3-[(E)-1-hydroxy-5-phenylpent-4-en-2-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 118987482
potassium (E,2E)-2-[(5R)-7-oxo-2-phenylmethoxycarbonyl-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]-5-phenylpent-4-enoate
CID 158153298
benzyl (2E)-2-(2-methyl-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-phenylacetate
CID 70590733
dibenzyl 7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 22748566
2-[(5R)-2-methoxycarbonyloxy-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]pent-4-enoic acid
CID 118158337
benzyl (2S,3Z,5S)-7-oxo-3-[2-(phenylmethoxycarbonylamino)ethylidene]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22841078
benzyl [(5R)-3-(2-hydroxyethenyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-en-2-yl] carbonate
CID 67036081
benzyl (5R)-7-oxo-3-(2-oxoethyl)-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 123501088
benzyl (1-methylpiperidin-4-yl) carbonate
CID 58676243
2-[(5R)-7-oxo-2-phenylmethoxycarbonyloxy-2-(3-phenylprop-2-enyl)-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]acetic acid
CID 67036161
(3E,5R)-3-(1-carboxy-4-phenylbutylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 140594480
benzyl [2-(hydroxymethyl)oxolan-3-yl] carbonate
CID 66978598

Frequently Asked Questions

What is the IUPAC name of benzyl [(5R)-3-(6-bromo-1-oxohex-4-en-2-ylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-2-yl] carbonate?
The IUPAC name of benzyl [(5R)-3-(6-bromo-1-oxohex-4-en-2-ylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-2-yl] carbonate (CID 87244101) is benzyl [(5R)-3-(6-bromo-1-oxohex-4-en-2-ylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-2-yl] carbonate.
What is the SMILES notation for benzyl [(5R)-3-(6-bromo-1-oxohex-4-en-2-ylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-2-yl] carbonate?
The canonical SMILES for benzyl [(5R)-3-(6-bromo-1-oxohex-4-en-2-ylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-2-yl] carbonate is O=CC(CC=CCBr)=C1O[C@@H]2CC(=O)N2C1OC(=O)OCc1ccccc1.
What is the InChIKey of benzyl [(5R)-3-(6-bromo-1-oxohex-4-en-2-ylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-2-yl] carbonate?
The InChIKey is FBFWSNMAWMGYSX-PYUWXLGESA-N. The full InChI is InChI=1S/C19H18BrNO6/c20-9-5-4-8-14(11-22)17-18(21-15(23)10-16(21)26-17)27-19(24)25-12-13-6-2-1-3-7-13/h1-7,11,16,18H,8-10,12H2/t16-,18?/m1/s1.
What are the key properties of benzyl [(5R)-3-(6-bromo-1-oxohex-4-en-2-ylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-2-yl] carbonate?
benzyl [(5R)-3-(6-bromo-1-oxohex-4-en-2-ylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-2-yl] carbonate has a molecular weight of 436.26 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [(5R)-3-(6-bromo-1-oxohex-4-en-2-ylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-2-yl] carbonate is sourced from PubChem (CID 87244101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).