benzyl 6-[(E)-4-methoxy-4-oxobut-2-enyl]-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylate

C25H25NO5S — CID 20526337

IUPACbenzyl 6-[(E)-4-methoxy-4-oxobut-2-enyl]-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)/C=C/CC1C(=O)N2C1CC(Sc1ccccc1)C2C(=O)OCc1ccccc1
InChIInChI=1S/C25H25NO5S/c1-30-22(27)14-8-13-19-20-15-21(32-18-11-6-3-7-12-18)23(26(20)24(19)28)25(29)31-16-17-9-4-2-5-10-17/h2-12,14,19-21,23H,13,15-16H2,1H3/b14-8+
InChIKeyLLAMGAJSXLIQHJ-RIYZIHGNSA-N
MW451.54 g/mol
LogP3.61
Rot. Bonds8

About benzyl 6-[(E)-4-methoxy-4-oxobut-2-enyl]-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzyl 6-[(E)-4-methoxy-4-oxobut-2-enyl]-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 20526337) has the molecular formula C25H25NO5S and a molecular weight of 451.54 g/mol. Its IUPAC name is benzyl 6-[(E)-4-methoxy-4-oxobut-2-enyl]-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl 6-[(E)-4-methoxy-4-oxobut-2-enyl]-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID20526337
Molecular FormulaC25H25NO5S
Molecular Weight451.54 g/mol
Exact Mass451.15
IUPAC Namebenzyl 6-[(E)-4-methoxy-4-oxobut-2-enyl]-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)/C=C/CC1C(=O)N2C1CC(Sc1ccccc1)C2C(=O)OCc1ccccc1
InChIInChI=1S/C25H25NO5S/c1-30-22(27)14-8-13-19-20-15-21(32-18-11-6-3-7-12-18)23(26(20)24(19)28)25(29)31-16-17-9-4-2-5-10-17/h2-12,14,19-21,23H,13,15-16H2,1H3/b14-8+
InChIKeyLLAMGAJSXLIQHJ-RIYZIHGNSA-N
XLogP3.61
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S,5S,6S)-6-(1-hydroxyethyl)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70515283
benzyl 3-(benzenesulfinyl)-3-chloro-6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54378895
[2-(4-bromophenyl)-2-oxoethyl] 3-ethylsulfanyl-6-[(E)-4-methoxy-4-oxobut-2-enyl]-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 14890599
6-(2-hydroxyethyl)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70611610
methyl 7-(phenylmethoxycarbonylamino)hept-2-enoate
CID 167312497
benzyl (2R,3S)-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70515752
1-O,1-O-dibenzyl 4-O-methyl (E)-but-3-ene-1,1,4-tricarboxylate
CID 164679144
benzyl 3-tert-butylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 20526355
benzyl 6-benzyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70516157
2-O-benzyl 3-O-methyl (2R,5R)-5-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 163782076
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylate
CID 154728884
methyl (E)-4-[(2R,3S)-2-ethynyl-4-oxo-3-phenylmethoxyazetidin-1-yl]but-2-enoate
CID 10804085

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[(E)-4-methoxy-4-oxobut-2-enyl]-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzyl 6-[(E)-4-methoxy-4-oxobut-2-enyl]-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 20526337) is benzyl 6-[(E)-4-methoxy-4-oxobut-2-enyl]-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzyl 6-[(E)-4-methoxy-4-oxobut-2-enyl]-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzyl 6-[(E)-4-methoxy-4-oxobut-2-enyl]-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylate is COC(=O)/C=C/CC1C(=O)N2C1CC(Sc1ccccc1)C2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 6-[(E)-4-methoxy-4-oxobut-2-enyl]-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is LLAMGAJSXLIQHJ-RIYZIHGNSA-N. The full InChI is InChI=1S/C25H25NO5S/c1-30-22(27)14-8-13-19-20-15-21(32-18-11-6-3-7-12-18)23(26(20)24(19)28)25(29)31-16-17-9-4-2-5-10-17/h2-12,14,19-21,23H,13,15-16H2,1H3/b14-8+.
What are the key properties of benzyl 6-[(E)-4-methoxy-4-oxobut-2-enyl]-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzyl 6-[(E)-4-methoxy-4-oxobut-2-enyl]-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 451.54 g/mol, XLogP of 3.61, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[(E)-4-methoxy-4-oxobut-2-enyl]-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 20526337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).