methyl (2E)-2-[8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-oxo-6-phenylmethoxy-5-prop-2-enyl-8-azabicyclo[3.2.1]octan-2-ylidene]propanoate

C29H43NO5Si — CID 132918952

IUPACmethyl (2E)-2-[8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-oxo-6-phenylmethoxy-5-prop-2-enyl-8-azabicyclo[3.2.1]octan-2-ylidene]propanoate
SMILESC=CCC12CC(=O)/C(=C(\C)C(=O)OC)C(CC1OCc1ccccc1)N2CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H43NO5Si/c1-9-15-29-19-24(31)26(21(2)27(32)33-6)23(18-25(29)34-20-22-13-11-10-12-14-22)30(29)16-17-35-36(7,8)28(3,4)5/h9-14,23,25H,1,15-20H2,2-8H3/b26-21+
InChIKeyNARKEUZEKFLTNP-YYADALCUSA-N
MW513.75 g/mol
LogP5.45
Rot. Bonds10

About methyl (2E)-2-[8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-oxo-6-phenylmethoxy-5-prop-2-enyl-8-azabicyclo[3.2.1]octan-2-ylidene]propanoate

methyl (2E)-2-[8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-oxo-6-phenylmethoxy-5-prop-2-enyl-8-azabicyclo[3.2.1]octan-2-ylidene]propanoate (PubChem CID 132918952) has the molecular formula C29H43NO5Si and a molecular weight of 513.75 g/mol. Its IUPAC name is methyl (2E)-2-[8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-oxo-6-phenylmethoxy-5-prop-2-enyl-8-azabicyclo[3.2.1]octan-2-ylidene]propanoate.

Molecular Properties

Compound Namemethyl (2E)-2-[8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-oxo-6-phenylmethoxy-5-prop-2-enyl-8-azabicyclo[3.2.1]octan-2-ylidene]propanoate
PubChem CID132918952
Molecular FormulaC29H43NO5Si
Molecular Weight513.75 g/mol
Exact Mass513.29
IUPAC Namemethyl (2E)-2-[8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-oxo-6-phenylmethoxy-5-prop-2-enyl-8-azabicyclo[3.2.1]octan-2-ylidene]propanoate
SMILESC=CCC12CC(=O)/C(=C(\C)C(=O)OC)C(CC1OCc1ccccc1)N2CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H43NO5Si/c1-9-15-29-19-24(31)26(21(2)27(32)33-6)23(18-25(29)34-20-22-13-11-10-12-14-22)30(29)16-17-35-36(7,8)28(3,4)5/h9-14,23,25H,1,15-20H2,2-8H3/b26-21+
InChIKeyNARKEUZEKFLTNP-YYADALCUSA-N
XLogP5.45
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.75
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-Bromo-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-phenylmethoxy-8-azabicyclo[3.2.1]octan-3-one
CID 132918948
1-Butyl-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-phenylmethoxy-8-azabicyclo[3.2.1]octan-3-one
CID 162415172
ethyl (2E)-2-(8-butyl-3-oxo-9-phenylmethoxy-7-azatricyclo[5.3.0.04,8]decan-2-ylidene)acetate
CID 162415173
6beta-(Benzoyloxy)tropan-3-one
CID 175665160
benzyl (1S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 71613177
1-Phenyl-2-[(trimethylsilyl)oxy]ethyl 8-(1-methylethyl)-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 91721248
2-(2,2,6,6-Tetramethyl-4-trimethylsilyloxypiperidin-1-yl)ethyl benzoate
CID 20384032
methyl (1S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 10525113
[(1S,6R,8aS)-1-tri(propan-2-yl)silyloxy-1,2,3,5,6,8a-hexahydroindolizin-6-yl] benzoate
CID 10549794
[(1S,6S,8aS)-1-tri(propan-2-yl)silyloxy-1,2,3,5,6,8a-hexahydroindolizin-6-yl] benzoate
CID 10573911
(5R,6R)-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-6-phenyl-5-(2-trimethylsilylethoxy)oxan-2-one
CID 10695330
[(1R,6S,8aS)-1-tri(propan-2-yl)silyloxy-1,2,3,5,6,8a-hexahydroindolizin-6-yl] benzoate
CID 10716763

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-oxo-6-phenylmethoxy-5-prop-2-enyl-8-azabicyclo[3.2.1]octan-2-ylidene]propanoate?
The IUPAC name of methyl (2E)-2-[8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-oxo-6-phenylmethoxy-5-prop-2-enyl-8-azabicyclo[3.2.1]octan-2-ylidene]propanoate (CID 132918952) is methyl (2E)-2-[8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-oxo-6-phenylmethoxy-5-prop-2-enyl-8-azabicyclo[3.2.1]octan-2-ylidene]propanoate.
What is the SMILES notation for methyl (2E)-2-[8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-oxo-6-phenylmethoxy-5-prop-2-enyl-8-azabicyclo[3.2.1]octan-2-ylidene]propanoate?
The canonical SMILES for methyl (2E)-2-[8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-oxo-6-phenylmethoxy-5-prop-2-enyl-8-azabicyclo[3.2.1]octan-2-ylidene]propanoate is C=CCC12CC(=O)/C(=C(\C)C(=O)OC)C(CC1OCc1ccccc1)N2CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (2E)-2-[8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-oxo-6-phenylmethoxy-5-prop-2-enyl-8-azabicyclo[3.2.1]octan-2-ylidene]propanoate?
The InChIKey is NARKEUZEKFLTNP-YYADALCUSA-N. The full InChI is InChI=1S/C29H43NO5Si/c1-9-15-29-19-24(31)26(21(2)27(32)33-6)23(18-25(29)34-20-22-13-11-10-12-14-22)30(29)16-17-35-36(7,8)28(3,4)5/h9-14,23,25H,1,15-20H2,2-8H3/b26-21+.
What are the key properties of methyl (2E)-2-[8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-oxo-6-phenylmethoxy-5-prop-2-enyl-8-azabicyclo[3.2.1]octan-2-ylidene]propanoate?
methyl (2E)-2-[8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-oxo-6-phenylmethoxy-5-prop-2-enyl-8-azabicyclo[3.2.1]octan-2-ylidene]propanoate has a molecular weight of 513.75 g/mol, XLogP of 5.45, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-oxo-6-phenylmethoxy-5-prop-2-enyl-8-azabicyclo[3.2.1]octan-2-ylidene]propanoate is sourced from PubChem (CID 132918952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).