tert-butyl (1S,4R,5R)-3-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,5-dimethoxy-4-methyl-2-phenylmethoxyphenyl)ethyl]-4-(hydroxymethyl)-6-methylidene-2-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C47H58N2O8Si — CID 11274380

IUPACtert-butyl (1S,4R,5R)-3-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,5-dimethoxy-4-methyl-2-phenylmethoxyphenyl)ethyl]-4-(hydroxymethyl)-6-methylidene-2-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESC=C1C[C@H]2C(=O)N([C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)c3cc(OC)c(C)c(OC)c3OCc3ccccc3)[C@@H](CO)[C@@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C47H58N2O8Si/c1-31-26-37-44(51)48(38(28-50)41(31)49(37)45(52)57-46(3,4)5)39(30-56-58(47(6,7)8,34-22-16-12-17-23-34)35-24-18-13-19-25-35)36-27-40(53-9)32(2)42(54-10)43(36)55-29-33-20-14-11-15-21-33/h11-25,27,37-39,41,50H,1,26,28-30H2,2-10H3/t37-,38-,39-,41+/m0/s1
InChIKeyBFUDWVQWDMSWOH-YUFCBENQSA-N
MW807.07 g/mol
LogP7.35
Rot. Bonds13

About tert-butyl (1S,4R,5R)-3-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,5-dimethoxy-4-methyl-2-phenylmethoxyphenyl)ethyl]-4-(hydroxymethyl)-6-methylidene-2-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,4R,5R)-3-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,5-dimethoxy-4-methyl-2-phenylmethoxyphenyl)ethyl]-4-(hydroxymethyl)-6-methylidene-2-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 11274380) has the molecular formula C47H58N2O8Si and a molecular weight of 807.07 g/mol. Its IUPAC name is tert-butyl (1S,4R,5R)-3-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,5-dimethoxy-4-methyl-2-phenylmethoxyphenyl)ethyl]-4-(hydroxymethyl)-6-methylidene-2-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4R,5R)-3-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,5-dimethoxy-4-methyl-2-phenylmethoxyphenyl)ethyl]-4-(hydroxymethyl)-6-methylidene-2-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID11274380
Molecular FormulaC47H58N2O8Si
Molecular Weight807.07 g/mol
Exact Mass806.40
IUPAC Nametert-butyl (1S,4R,5R)-3-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,5-dimethoxy-4-methyl-2-phenylmethoxyphenyl)ethyl]-4-(hydroxymethyl)-6-methylidene-2-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESC=C1C[C@H]2C(=O)N([C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)c3cc(OC)c(C)c(OC)c3OCc3ccccc3)[C@@H](CO)[C@@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C47H58N2O8Si/c1-31-26-37-44(51)48(38(28-50)41(31)49(37)45(52)57-46(3,4)5)39(30-56-58(47(6,7)8,34-22-16-12-17-23-34)35-24-18-13-19-25-35)36-27-40(53-9)32(2)42(54-10)43(36)55-29-33-20-14-11-15-21-33/h11-25,27,37-39,41,50H,1,26,28-30H2,2-10H3/t37-,38-,39-,41+/m0/s1
InChIKeyBFUDWVQWDMSWOH-YUFCBENQSA-N
XLogP7.35
TPSA107.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.07
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (1S,4R,5R)-3-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,5-dimethoxy-4-methyl-2-phenylmethoxyphenyl)ethyl]-4-(hydroxymethyl)-6-methylidene-2-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl (2S,3S,4R)-2-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[3,5-dimethoxy-2-(methoxymethoxy)-4-methylphenyl]ethyl]-3-methylsulfonyloxy-4-phenylmethoxypyrrolidine-1-carboxylate
CID 11239926
tert-butyl (2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
CID 11296899
tert-butyl (2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxypyrrolidine-1-carboxylate
CID 10719141
3-benzyl-7-methylidene-8-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 16741278
tert-butyl (1S,9S)-11-[(1R)-2-acetyloxy-1-(7-methyl-6-methylsulfonyloxy-1,3-benzodioxol-4-yl)ethyl]-4-methoxy-5-methyl-12-methylidene-10-oxo-3-phenylmethoxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 173477970
benzyl (2R,3S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethenyl-2-(hydroxymethyl)piperidine-1-carboxylate
CID 11671123
(1R)-1-[5-[tert-butyl(diphenyl)silyl]oxy-2,3-dimethoxy-4-methylphenyl]-2-phenylmethoxyethanol
CID 58025120
tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-prop-2-enylpyrrolidine-1-carboxylate
CID 101384187
tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 178077601
tert-butyl (2S,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 140904839
tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxopyrrolidine-1-carboxylate
CID 11762195
tert-butyl (2S,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dideuterio-5-hydroxypyrrolidine-1-carboxylate
CID 10994149

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4R,5R)-3-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,5-dimethoxy-4-methyl-2-phenylmethoxyphenyl)ethyl]-4-(hydroxymethyl)-6-methylidene-2-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,4R,5R)-3-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,5-dimethoxy-4-methyl-2-phenylmethoxyphenyl)ethyl]-4-(hydroxymethyl)-6-methylidene-2-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 11274380) is tert-butyl (1S,4R,5R)-3-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,5-dimethoxy-4-methyl-2-phenylmethoxyphenyl)ethyl]-4-(hydroxymethyl)-6-methylidene-2-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,4R,5R)-3-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,5-dimethoxy-4-methyl-2-phenylmethoxyphenyl)ethyl]-4-(hydroxymethyl)-6-methylidene-2-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,4R,5R)-3-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,5-dimethoxy-4-methyl-2-phenylmethoxyphenyl)ethyl]-4-(hydroxymethyl)-6-methylidene-2-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is C=C1C[C@H]2C(=O)N([C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)c3cc(OC)c(C)c(OC)c3OCc3ccccc3)[C@@H](CO)[C@@H]1N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S,4R,5R)-3-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,5-dimethoxy-4-methyl-2-phenylmethoxyphenyl)ethyl]-4-(hydroxymethyl)-6-methylidene-2-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is BFUDWVQWDMSWOH-YUFCBENQSA-N. The full InChI is InChI=1S/C47H58N2O8Si/c1-31-26-37-44(51)48(38(28-50)41(31)49(37)45(52)57-46(3,4)5)39(30-56-58(47(6,7)8,34-22-16-12-17-23-34)35-24-18-13-19-25-35)36-27-40(53-9)32(2)42(54-10)43(36)55-29-33-20-14-11-15-21-33/h11-25,27,37-39,41,50H,1,26,28-30H2,2-10H3/t37-,38-,39-,41+/m0/s1.
What are the key properties of tert-butyl (1S,4R,5R)-3-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,5-dimethoxy-4-methyl-2-phenylmethoxyphenyl)ethyl]-4-(hydroxymethyl)-6-methylidene-2-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,4R,5R)-3-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,5-dimethoxy-4-methyl-2-phenylmethoxyphenyl)ethyl]-4-(hydroxymethyl)-6-methylidene-2-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 807.07 g/mol, XLogP of 7.35, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4R,5R)-3-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,5-dimethoxy-4-methyl-2-phenylmethoxyphenyl)ethyl]-4-(hydroxymethyl)-6-methylidene-2-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 11274380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).