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

C23H34ClNO4Si — CID 122227069

IUPACmethyl (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
SMILESCOC(=O)[C@H]1/C=C/C[C@@H](O[Si](C)(C)C(C)(C)C)CN(Cc2ccccc2)C(=O)[C@@H]1Cl
InChIInChI=1S/C23H34ClNO4Si/c1-23(2,3)30(5,6)29-18-13-10-14-19(22(27)28-4)20(24)21(26)25(16-18)15-17-11-8-7-9-12-17/h7-12,14,18-20H,13,15-16H2,1-6H3/b14-10+/t18-,19+,20-/m1/s1
InChIKeyKUWIZWDULYXQOR-CSQTXCJASA-N
MW452.07 g/mol
LogP4.76
Rot. Bonds5

About 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

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 (PubChem CID 122227069) has the molecular formula C23H34ClNO4Si and a molecular weight of 452.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID122227069
Molecular FormulaC23H34ClNO4Si
Molecular Weight452.07 g/mol
Exact Mass451.19
IUPAC Namemethyl (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
SMILESCOC(=O)[C@H]1/C=C/C[C@@H](O[Si](C)(C)C(C)(C)C)CN(Cc2ccccc2)C(=O)[C@@H]1Cl
InChIInChI=1S/C23H34ClNO4Si/c1-23(2,3)30(5,6)29-18-13-10-14-19(22(27)28-4)20(24)21(26)25(16-18)15-17-11-8-7-9-12-17/h7-12,14,18-20H,13,15-16H2,1-6H3/b14-10+/t18-,19+,20-/m1/s1
InChIKeyKUWIZWDULYXQOR-CSQTXCJASA-N
XLogP4.76
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.07
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze 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 with MolForge

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Related Compounds

(3R,5E,8R)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3,4,7,8-tetrahydro-2H-azonin-9-one
CID 10883735
(S)-2-(2-(Benzyl(2-(triisopropylsilyloxy)ethyl)amino)-2-oxoethyl)pent-4-enoic acid
CID 25109995
ethyl (5E,7S,8S)-1-benzyl-8-chloro-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate
CID 11013100
methyl (5E,7S,8S)-1-benzyl-8-chloro-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate
CID 122227059
methyl (5E,7S,8R)-1-benzyl-8-chloro-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate
CID 122227063
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
ethyl (3R,5E,7R,8R)-1-benzyl-8-chloro-3-(methoxymethoxy)-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate
CID 122227071
(3R,5E,8S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3,4,7,8-tetrahydro-2H-azonin-9-one
CID 11784186
(3R,5Z,8R)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3,4,7,8-tetrahydro-2H-azonin-9-one
CID 100980780
ethyl (5E,7R,8R)-1-benzyl-8-chloro-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate
CID 122227060
ethyl (5E,7R,8S)-1-benzyl-8-chloro-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate
CID 122227061
ethyl (5E,7S,8R)-1-benzyl-8-chloro-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate
CID 177404821

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H]1/C=C/C[C@@H](O[Si](C)(C)C(C)(C)C)CN(Cc2ccccc2)C(=O)[C@@H]1Cl.
What is the InChIKey of 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?
The InChIKey is KUWIZWDULYXQOR-CSQTXCJASA-N. The full InChI is InChI=1S/C23H34ClNO4Si/c1-23(2,3)30(5,6)29-18-13-10-14-19(22(27)28-4)20(24)21(26)25(16-18)15-17-11-8-7-9-12-17/h7-12,14,18-20H,13,15-16H2,1-6H3/b14-10+/t18-,19+,20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 452.07 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122227069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).