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

C23H36ClNO2Si — CID 177430248

IUPAC(3R,5E,8R)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-(2-chloroethyl)-3,4,7,8-tetrahydro-2H-azonin-9-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C/C=C/C[C@H](CCCl)C(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C23H36ClNO2Si/c1-23(2,3)28(4,5)27-21-14-10-9-13-20(15-16-24)22(26)25(18-21)17-19-11-7-6-8-12-19/h6-12,20-21H,13-18H2,1-5H3/b10-9+/t20-,21-/m1/s1
InChIKeyVFCYBCROFLVRFF-XMHHWPDXSA-N
MW422.09 g/mol
LogP6.00
Rot. Bonds6

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

(3R,5E,8R)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-(2-chloroethyl)-3,4,7,8-tetrahydro-2H-azonin-9-one (PubChem CID 177430248) has the molecular formula C23H36ClNO2Si and a molecular weight of 422.09 g/mol. Its IUPAC name is (3R,5E,8R)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-(2-chloroethyl)-3,4,7,8-tetrahydro-2H-azonin-9-one.

Molecular Properties

Compound Name(3R,5E,8R)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-(2-chloroethyl)-3,4,7,8-tetrahydro-2H-azonin-9-one
PubChem CID177430248
Molecular FormulaC23H36ClNO2Si
Molecular Weight422.09 g/mol
Exact Mass421.22
IUPAC Name(3R,5E,8R)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-(2-chloroethyl)-3,4,7,8-tetrahydro-2H-azonin-9-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C/C=C/C[C@H](CCCl)C(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C23H36ClNO2Si/c1-23(2,3)28(4,5)27-21-14-10-9-13-20(15-16-24)22(26)25(18-21)17-19-11-7-6-8-12-19/h6-12,20-21H,13-18H2,1-5H3/b10-9+/t20-,21-/m1/s1
InChIKeyVFCYBCROFLVRFF-XMHHWPDXSA-N
XLogP6.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.09
LogP ≤ 56.00
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
(4S,5S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-7-(chloromethyl)-1-azaspiro[4.5]dec-7-en-2-one
CID 168353636
(4S,5R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-7-(chloromethyl)-1-azaspiro[4.5]dec-7-en-2-one
CID 168353638
(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
(3S,4S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-methylpyrrolidin-2-one
CID 11522613
N-[1-benzyl-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl]-4-chlorobutanamide
CID 68494939

Frequently Asked Questions

What is the IUPAC name of (3R,5E,8R)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-(2-chloroethyl)-3,4,7,8-tetrahydro-2H-azonin-9-one?
The IUPAC name of (3R,5E,8R)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-(2-chloroethyl)-3,4,7,8-tetrahydro-2H-azonin-9-one (CID 177430248) is (3R,5E,8R)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-(2-chloroethyl)-3,4,7,8-tetrahydro-2H-azonin-9-one.
What is the SMILES notation for (3R,5E,8R)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-(2-chloroethyl)-3,4,7,8-tetrahydro-2H-azonin-9-one?
The canonical SMILES for (3R,5E,8R)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-(2-chloroethyl)-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](CCCl)C(=O)N(Cc2ccccc2)C1.
What is the InChIKey of (3R,5E,8R)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-(2-chloroethyl)-3,4,7,8-tetrahydro-2H-azonin-9-one?
The InChIKey is VFCYBCROFLVRFF-XMHHWPDXSA-N. The full InChI is InChI=1S/C23H36ClNO2Si/c1-23(2,3)28(4,5)27-21-14-10-9-13-20(15-16-24)22(26)25(18-21)17-19-11-7-6-8-12-19/h6-12,20-21H,13-18H2,1-5H3/b10-9+/t20-,21-/m1/s1.
What are the key properties of (3R,5E,8R)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-(2-chloroethyl)-3,4,7,8-tetrahydro-2H-azonin-9-one?
(3R,5E,8R)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-(2-chloroethyl)-3,4,7,8-tetrahydro-2H-azonin-9-one has a molecular weight of 422.09 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5E,8R)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-(2-chloroethyl)-3,4,7,8-tetrahydro-2H-azonin-9-one is sourced from PubChem (CID 177430248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).