(3R,5E,8S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3,4,7,8-tetrahydro-2H-azonin-9-one

C21H32ClNO2Si — CID 11784186

IUPAC(3R,5E,8S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3,4,7,8-tetrahydro-2H-azonin-9-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C/C=C/C[C@H](Cl)C(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C21H32ClNO2Si/c1-21(2,3)26(4,5)25-18-13-9-10-14-19(22)20(24)23(16-18)15-17-11-7-6-8-12-17/h6-12,18-19H,13-16H2,1-5H3/b10-9+/t18-,19+/m1/s1
InChIKeyCKEUFYQVFMROHV-COQIJWMOSA-N
MW394.03 g/mol
LogP5.36
Rot. Bonds4

About (3R,5E,8S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3,4,7,8-tetrahydro-2H-azonin-9-one

(3R,5E,8S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3,4,7,8-tetrahydro-2H-azonin-9-one (PubChem CID 11784186) has the molecular formula C21H32ClNO2Si and a molecular weight of 394.03 g/mol. Its IUPAC name is (3R,5E,8S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3,4,7,8-tetrahydro-2H-azonin-9-one.

Molecular Properties

Compound Name(3R,5E,8S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3,4,7,8-tetrahydro-2H-azonin-9-one
PubChem CID11784186
Molecular FormulaC21H32ClNO2Si
Molecular Weight394.03 g/mol
Exact Mass393.19
IUPAC Name(3R,5E,8S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3,4,7,8-tetrahydro-2H-azonin-9-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C/C=C/C[C@H](Cl)C(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C21H32ClNO2Si/c1-21(2,3)26(4,5)25-18-13-9-10-14-19(22)20(24)23(16-18)15-17-11-7-6-8-12-17/h6-12,18-19H,13-16H2,1-5H3/b10-9+/t18-,19+/m1/s1
InChIKeyCKEUFYQVFMROHV-COQIJWMOSA-N
XLogP5.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.03
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,3R,7R,9R)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-5-azabicyclo[7.1.0]decan-4-one
CID 11315782
(3R,5E,8R)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3,4,7,8-tetrahydro-2H-azonin-9-one
CID 10883735
(E)-N-benzyl-N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl]-4-chloro-3-methylbut-2-en-1-amine
CID 23583353
N-[chloro(phenyl)methyl]-N-[(Z)-6-trimethylsilylhex-4-enyl]acetamide
CID 134877113
N-[chloro(phenyl)methyl]-N-[(Z)-5-trimethylsilylpent-3-enyl]acetamide
CID 134877222
(1S,3R,7R,9S)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-5-azabicyclo[7.1.0]decan-4-one
CID 102250876
methyl (3R,5E,7S,8R)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-chloro-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate
CID 122227066
methyl (3R,5E,7R,8R)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-chloro-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate
CID 122227069
N-benzyl-2-chloro-N-[(2S)-2-hydroxypropyl]acetamide
CID 68654319
N-Benzyl-2-chloro-N-(2-hydroxypropyl)acetamide
CID 72218295
N-benzyl-N-[3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutan-2-yl]-2-chloropropanamide
CID 123376623
N-Benzyl-N-[(2R,3R)-3-{[tert-butyl(dimethyl)silyl]oxy}-1-hydroxybutan-2-yl]-2-chloropropanamide
CID 131747391

Frequently Asked Questions

What is the IUPAC name of (3R,5E,8S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3,4,7,8-tetrahydro-2H-azonin-9-one?
The IUPAC name of (3R,5E,8S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3,4,7,8-tetrahydro-2H-azonin-9-one (CID 11784186) is (3R,5E,8S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3,4,7,8-tetrahydro-2H-azonin-9-one.
What is the SMILES notation for (3R,5E,8S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3,4,7,8-tetrahydro-2H-azonin-9-one?
The canonical SMILES for (3R,5E,8S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3,4,7,8-tetrahydro-2H-azonin-9-one is CC(C)(C)[Si](C)(C)O[C@@H]1C/C=C/C[C@H](Cl)C(=O)N(Cc2ccccc2)C1.
What is the InChIKey of (3R,5E,8S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3,4,7,8-tetrahydro-2H-azonin-9-one?
The InChIKey is CKEUFYQVFMROHV-COQIJWMOSA-N. The full InChI is InChI=1S/C21H32ClNO2Si/c1-21(2,3)26(4,5)25-18-13-9-10-14-19(22)20(24)23(16-18)15-17-11-7-6-8-12-17/h6-12,18-19H,13-16H2,1-5H3/b10-9+/t18-,19+/m1/s1.
What are the key properties of (3R,5E,8S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3,4,7,8-tetrahydro-2H-azonin-9-one?
(3R,5E,8S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3,4,7,8-tetrahydro-2H-azonin-9-one has a molecular weight of 394.03 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5E,8S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3,4,7,8-tetrahydro-2H-azonin-9-one is sourced from PubChem (CID 11784186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).