benzyl (4R,5R,6S)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-diphenylphosphoryloxy-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C35H42NO6PSi — CID 67648894

IUPACbenzyl (4R,5R,6S)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-diphenylphosphoryloxy-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)OCc3ccccc3)=C(OP(=O)(c3ccccc3)c3ccccc3)[C@H](C)[C@H]12
InChIInChI=1S/C35H42NO6PSi/c1-24-30-29(25(2)42-44(6,7)35(3,4)5)33(37)36(30)31(34(38)40-23-26-17-11-8-12-18-26)32(24)41-43(39,27-19-13-9-14-20-27)28-21-15-10-16-22-28/h8-22,24-25,29-30H,23H2,1-7H3/t24-,25?,29-,30-/m1/s1
InChIKeyVYKLYMPVERTMRB-HPOOTQGSSA-N
MW631.78 g/mol
LogP6.77
Rot. Bonds10

About benzyl (4R,5R,6S)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-diphenylphosphoryloxy-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

benzyl (4R,5R,6S)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-diphenylphosphoryloxy-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 67648894) has the molecular formula C35H42NO6PSi and a molecular weight of 631.78 g/mol. Its IUPAC name is benzyl (4R,5R,6S)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-diphenylphosphoryloxy-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzyl (4R,5R,6S)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-diphenylphosphoryloxy-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID67648894
Molecular FormulaC35H42NO6PSi
Molecular Weight631.78 g/mol
Exact Mass631.25
IUPAC Namebenzyl (4R,5R,6S)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-diphenylphosphoryloxy-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)OCc3ccccc3)=C(OP(=O)(c3ccccc3)c3ccccc3)[C@H](C)[C@H]12
InChIInChI=1S/C35H42NO6PSi/c1-24-30-29(25(2)42-44(6,7)35(3,4)5)33(37)36(30)31(34(38)40-23-26-17-11-8-12-18-26)32(24)41-43(39,27-19-13-9-14-20-27)28-21-15-10-16-22-28/h8-22,24-25,29-30H,23H2,1-7H3/t24-,25?,29-,30-/m1/s1
InChIKeyVYKLYMPVERTMRB-HPOOTQGSSA-N
XLogP6.77
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.78
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl)methyl (4R,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-diphenylphosphoryloxy-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 154481641
(4R,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-diphenylphosphoryloxy-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 131719087
(4-nitrophenyl)methyl (4R,5R,6S)-3-diphenylphosphoryloxy-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 90968004
prop-2-enyl 3-diphenylphosphoryloxy-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 139711521
(4-nitrophenyl)methyl (4R,5S,6S)-3-(benzenesulfinyl)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10698543
prop-2-enyl (4R,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-7-oxo-3-trimethylsilyloxy-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10456599
(4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[2-(diethylcarbamoyl)phenyl]sulfinyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 11028830
phenylsulfanyl (4R,5S,6S)-3-benzylsulfanyl-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70458224
(4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(ethylcarbamoyloxymethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 175783601
benzyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethenyl-4-oxoazetidin-1-yl]acetate
CID 101370654
6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67908531
(4R,5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3-methylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22851424

Frequently Asked Questions

What is the IUPAC name of benzyl (4R,5R,6S)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-diphenylphosphoryloxy-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of benzyl (4R,5R,6S)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-diphenylphosphoryloxy-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 67648894) is benzyl (4R,5R,6S)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-diphenylphosphoryloxy-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for benzyl (4R,5R,6S)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-diphenylphosphoryloxy-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for benzyl (4R,5R,6S)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-diphenylphosphoryloxy-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)OCc3ccccc3)=C(OP(=O)(c3ccccc3)c3ccccc3)[C@H](C)[C@H]12.
What is the InChIKey of benzyl (4R,5R,6S)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-diphenylphosphoryloxy-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is VYKLYMPVERTMRB-HPOOTQGSSA-N. The full InChI is InChI=1S/C35H42NO6PSi/c1-24-30-29(25(2)42-44(6,7)35(3,4)5)33(37)36(30)31(34(38)40-23-26-17-11-8-12-18-26)32(24)41-43(39,27-19-13-9-14-20-27)28-21-15-10-16-22-28/h8-22,24-25,29-30H,23H2,1-7H3/t24-,25?,29-,30-/m1/s1.
What are the key properties of benzyl (4R,5R,6S)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-diphenylphosphoryloxy-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
benzyl (4R,5R,6S)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-diphenylphosphoryloxy-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 631.78 g/mol, XLogP of 6.77, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R,5R,6S)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-diphenylphosphoryloxy-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 67648894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).