(3R,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-chloroazonan-2-one

C21H34ClNO2Si — CID 102250858

IUPAC(3R,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-chloroazonan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CCCC[C@@H](Cl)C(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C21H34ClNO2Si/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/h6-8,11-12,18-19H,9-10,13-16H2,1-5H3/t18-,19-/m1/s1
InChIKeyONKYYGHWKRTEJE-RTBURBONSA-N
MW396.05 g/mol
LogP5.59
Rot. Bonds4

About (3R,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-chloroazonan-2-one

(3R,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-chloroazonan-2-one (PubChem CID 102250858) has the molecular formula C21H34ClNO2Si and a molecular weight of 396.05 g/mol. Its IUPAC name is (3R,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-chloroazonan-2-one.

Molecular Properties

Compound Name(3R,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-chloroazonan-2-one
PubChem CID102250858
Molecular FormulaC21H34ClNO2Si
Molecular Weight396.05 g/mol
Exact Mass395.20
IUPAC Name(3R,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-chloroazonan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CCCC[C@@H](Cl)C(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C21H34ClNO2Si/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/h6-8,11-12,18-19H,9-10,13-16H2,1-5H3/t18-,19-/m1/s1
InChIKeyONKYYGHWKRTEJE-RTBURBONSA-N
XLogP5.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.05
LogP ≤ 55.59
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'}

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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
(1R,3R,7R,9R)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-10-oxa-5-azabicyclo[7.1.0]decan-4-one
CID 102250860
(1S,3R,7R,9S)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-10-oxa-5-azabicyclo[7.1.0]decan-4-one
CID 102250872
(3R,5E,8R)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3,4,7,8-tetrahydro-2H-azonin-9-one
CID 10883735
(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
(3aS,5R,9R,10aS)-7-benzyl-9-[tert-butyl(dimethyl)silyl]oxy-5-chloro-2,2-dimethyl-4,5,8,9,10,10a-hexahydro-3aH-[1,3]dioxolo[4,5-e]azonin-6-one
CID 102250866
(3aR,5R,9R,10aR)-7-benzyl-9-[tert-butyl(dimethyl)silyl]oxy-5-chloro-2,2-dimethyl-4,5,8,9,10,10a-hexahydro-3aH-[1,3]dioxolo[4,5-e]azonin-6-one
CID 102250869
(1S,3R,7R,9S)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-5-azabicyclo[7.1.0]decan-4-one
CID 102250876
[(3R,5S,6S,8R)-6-acetyloxy-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-chloro-9-oxoazonan-5-yl] acetate
CID 102250878
N-benzyl-N-[6-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyhexyl]-2-chloropropanamide
CID 176227005
N-benzyl-N-[8-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyoctyl]-2-chloropropanamide
CID 176227136

Frequently Asked Questions

What is the IUPAC name of (3R,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-chloroazonan-2-one?
The IUPAC name of (3R,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-chloroazonan-2-one (CID 102250858) is (3R,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-chloroazonan-2-one.
What is the SMILES notation for (3R,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-chloroazonan-2-one?
The canonical SMILES for (3R,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-chloroazonan-2-one is CC(C)(C)[Si](C)(C)O[C@@H]1CCCC[C@@H](Cl)C(=O)N(Cc2ccccc2)C1.
What is the InChIKey of (3R,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-chloroazonan-2-one?
The InChIKey is ONKYYGHWKRTEJE-RTBURBONSA-N. The full InChI is InChI=1S/C21H34ClNO2Si/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/h6-8,11-12,18-19H,9-10,13-16H2,1-5H3/t18-,19-/m1/s1.
What are the key properties of (3R,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-chloroazonan-2-one?
(3R,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-chloroazonan-2-one has a molecular weight of 396.05 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-chloroazonan-2-one is sourced from PubChem (CID 102250858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).