tert-butyl N-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-9-oxo-1,9-diphenylnon-7-en-3-yl]-N-methylcarbamate

C33H49NO4Si — CID 135010771

IUPACtert-butyl N-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-9-oxo-1,9-diphenylnon-7-en-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@H](CCCC=CC(=O)c1ccccc1)C[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C33H49NO4Si/c1-32(2,3)37-31(36)34(7)28(23-17-12-18-24-29(35)26-19-13-10-14-20-26)25-30(27-21-15-11-16-22-27)38-39(8,9)33(4,5)6/h10-11,13-16,18-22,24,28,30H,12,17,23,25H2,1-9H3/t28-,30+/m1/s1
InChIKeyHAESHEDIJCUGFR-DGPALRBDSA-N
MW551.84 g/mol
LogP8.98
Rot. Bonds12

About tert-butyl N-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-9-oxo-1,9-diphenylnon-7-en-3-yl]-N-methylcarbamate

tert-butyl N-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-9-oxo-1,9-diphenylnon-7-en-3-yl]-N-methylcarbamate (PubChem CID 135010771) has the molecular formula C33H49NO4Si and a molecular weight of 551.84 g/mol. Its IUPAC name is tert-butyl N-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-9-oxo-1,9-diphenylnon-7-en-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-9-oxo-1,9-diphenylnon-7-en-3-yl]-N-methylcarbamate
PubChem CID135010771
Molecular FormulaC33H49NO4Si
Molecular Weight551.84 g/mol
Exact Mass551.34
IUPAC Nametert-butyl N-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-9-oxo-1,9-diphenylnon-7-en-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@H](CCCC=CC(=O)c1ccccc1)C[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C33H49NO4Si/c1-32(2,3)37-31(36)34(7)28(23-17-12-18-24-29(35)26-19-13-10-14-20-26)25-30(27-21-15-11-16-22-27)38-39(8,9)33(4,5)6/h10-11,13-16,18-22,24,28,30H,12,17,23,25H2,1-9H3/t28-,30+/m1/s1
InChIKeyHAESHEDIJCUGFR-DGPALRBDSA-N
XLogP8.98
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.84
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-phenacyl-N-(trimethylsilylmethyl)carbamate
CID 10594383
4-[2-[[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)butan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzoic acid
CID 173820268
benzyl N-[(2S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-1-oxo-1-phenylpropan-2-yl]-N-methylcarbamate
CID 10874139
tert-butyl N-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylhex-5-en-3-yl]-N-methylcarbamate
CID 25169627
ethyl 3-[2-[[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylpropan-2-yl]-methylamino]ethyl]benzoate
CID 134850859
benzyl (2R,3R)-2-(benzoyloxymethyl)-3-methyl-3-triethylsilyloxypyrrolidine-1-carboxylate
CID 134864863
benzyl N-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-oxo-1-phenylpropan-2-yl]-N-methylcarbamate
CID 134877613
tert-butyl (2R,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenacyl-2-prop-2-enylpiperidine-1-carboxylate
CID 139193373
tert-butyl N-[(E,1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-5-oxo-1,5-diphenylpent-3-enyl]carbamate
CID 164668420
Peusukzzabxnoj-dsitvlbtsa-
CID 15885331
benzyl N-methyl-N-(4-oxo-4-phenylbutan-2-yl)carbamate
CID 10308511
4-(3-{2-[3-(Tert-butyl-dimethyl-silanyloxy)-4-phenyl-butyl]-5-oxo-pyrrolidin-1-yl}-propyl)-benzoic acid methyl ester
CID 12970097

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-9-oxo-1,9-diphenylnon-7-en-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-9-oxo-1,9-diphenylnon-7-en-3-yl]-N-methylcarbamate (CID 135010771) is tert-butyl N-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-9-oxo-1,9-diphenylnon-7-en-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-9-oxo-1,9-diphenylnon-7-en-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-9-oxo-1,9-diphenylnon-7-en-3-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@H](CCCC=CC(=O)c1ccccc1)C[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-9-oxo-1,9-diphenylnon-7-en-3-yl]-N-methylcarbamate?
The InChIKey is HAESHEDIJCUGFR-DGPALRBDSA-N. The full InChI is InChI=1S/C33H49NO4Si/c1-32(2,3)37-31(36)34(7)28(23-17-12-18-24-29(35)26-19-13-10-14-20-26)25-30(27-21-15-11-16-22-27)38-39(8,9)33(4,5)6/h10-11,13-16,18-22,24,28,30H,12,17,23,25H2,1-9H3/t28-,30+/m1/s1.
What are the key properties of tert-butyl N-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-9-oxo-1,9-diphenylnon-7-en-3-yl]-N-methylcarbamate?
tert-butyl N-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-9-oxo-1,9-diphenylnon-7-en-3-yl]-N-methylcarbamate has a molecular weight of 551.84 g/mol, XLogP of 8.98, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-9-oxo-1,9-diphenylnon-7-en-3-yl]-N-methylcarbamate is sourced from PubChem (CID 135010771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).