ethyl (3R,5E,7S,8S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-9-oxo-8-phenyl-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate

C30H41NO4Si — CID 122227065

IUPACethyl (3R,5E,7S,8S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-9-oxo-8-phenyl-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate
SMILESCCOC(=O)[C@H]1/C=C/C[C@@H](O[Si](C)(C)C(C)(C)C)CN(Cc2ccccc2)C(=O)[C@@H]1c1ccccc1
InChIInChI=1S/C30H41NO4Si/c1-7-34-29(33)26-20-14-19-25(35-36(5,6)30(2,3)4)22-31(21-23-15-10-8-11-16-23)28(32)27(26)24-17-12-9-13-18-24/h8-18,20,25-27H,7,19,21-22H2,1-6H3/b20-14+/t25-,26+,27-/m1/s1
InChIKeyGIYQDPFQXAXNKS-OMCMXRTCSA-N
MW507.75 g/mol
LogP6.33
Rot. Bonds7

About ethyl (3R,5E,7S,8S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-9-oxo-8-phenyl-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate

ethyl (3R,5E,7S,8S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-9-oxo-8-phenyl-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate (PubChem CID 122227065) has the molecular formula C30H41NO4Si and a molecular weight of 507.75 g/mol. Its IUPAC name is ethyl (3R,5E,7S,8S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-9-oxo-8-phenyl-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate.

Molecular Properties

Compound Nameethyl (3R,5E,7S,8S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-9-oxo-8-phenyl-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate
PubChem CID122227065
Molecular FormulaC30H41NO4Si
Molecular Weight507.75 g/mol
Exact Mass507.28
IUPAC Nameethyl (3R,5E,7S,8S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-9-oxo-8-phenyl-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate
SMILESCCOC(=O)[C@H]1/C=C/C[C@@H](O[Si](C)(C)C(C)(C)C)CN(Cc2ccccc2)C(=O)[C@@H]1c1ccccc1
InChIInChI=1S/C30H41NO4Si/c1-7-34-29(33)26-20-14-19-25(35-36(5,6)30(2,3)4)22-31(21-23-15-10-8-11-16-23)28(32)27(26)24-17-12-9-13-18-24/h8-18,20,25-27H,7,19,21-22H2,1-6H3/b20-14+/t25-,26+,27-/m1/s1
InChIKeyGIYQDPFQXAXNKS-OMCMXRTCSA-N
XLogP6.33
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.75
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (3R,5E,7S,8S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-9-oxo-8-phenyl-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate with MolForge

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Related Compounds

(3S,4R)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylazetidin-2-one
CID 102015001
(3S,4S)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylazetidin-2-one
CID 102015002
(4R)-3-[(3R)-7-[tert-butyl(dimethyl)silyl]oxy-3-phenylheptanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134903062
ethyl 2-[(2S,3R,4S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-4-phenylpyrrolidin-3-yl]acetate
CID 11027263
(3aR,5S,9R,10aR)-7-benzyl-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-phenyl-4,5,8,9,10,10a-hexahydro-3aH-[1,3]dioxolo[4,5-e]azonin-6-one
CID 102250868
methyl 4-oxo-4-[(3R,4S)-2-oxo-4-phenyl-3-tri(propan-2-yl)silyloxyazetidin-1-yl]butanoate
CID 57174193
(4S)-3-[(5R)-7-[hydroxy(dimethyl)silyl]-7-methyl-5-phenyloctanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 70864039
(4S)-3-[7-[hydroxy(dimethyl)silyl]-7-methyl-5-phenyloctanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 71129118
ethyl (3R,4R)-1-benzyl-5-oxo-4-phenylpyrrolidine-3-carboxylate
CID 142553779
cyclohexyl (1S)-6-[benzyl(methyl)carbamoyl]-5-ethylcyclohex-3-ene-1-carboxylate;molecular hydrogen
CID 143966203
ethyl (3S,4S)-1-benzyl-5-oxo-4-phenylpyrrolidine-3-carboxylate
CID 154608636
ethyl 2-[(2S,3S,4R)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-4-phenylpyrrolidin-3-yl]acetate
CID 11049133

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,5E,7S,8S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-9-oxo-8-phenyl-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate?
The IUPAC name of ethyl (3R,5E,7S,8S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-9-oxo-8-phenyl-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate (CID 122227065) is ethyl (3R,5E,7S,8S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-9-oxo-8-phenyl-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate.
What is the SMILES notation for ethyl (3R,5E,7S,8S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-9-oxo-8-phenyl-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate?
The canonical SMILES for ethyl (3R,5E,7S,8S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-9-oxo-8-phenyl-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate is CCOC(=O)[C@H]1/C=C/C[C@@H](O[Si](C)(C)C(C)(C)C)CN(Cc2ccccc2)C(=O)[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (3R,5E,7S,8S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-9-oxo-8-phenyl-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate?
The InChIKey is GIYQDPFQXAXNKS-OMCMXRTCSA-N. The full InChI is InChI=1S/C30H41NO4Si/c1-7-34-29(33)26-20-14-19-25(35-36(5,6)30(2,3)4)22-31(21-23-15-10-8-11-16-23)28(32)27(26)24-17-12-9-13-18-24/h8-18,20,25-27H,7,19,21-22H2,1-6H3/b20-14+/t25-,26+,27-/m1/s1.
What are the key properties of ethyl (3R,5E,7S,8S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-9-oxo-8-phenyl-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate?
ethyl (3R,5E,7S,8S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-9-oxo-8-phenyl-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate has a molecular weight of 507.75 g/mol, XLogP of 6.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,5E,7S,8S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-9-oxo-8-phenyl-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate is sourced from PubChem (CID 122227065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).