diethyl (1S,3R,7R,9S)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-4-oxo-5-azabicyclo[7.1.0]decane-10,10-dicarboxylate

C28H42ClNO6Si — CID 102250877

IUPACdiethyl (1S,3R,7R,9S)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-4-oxo-5-azabicyclo[7.1.0]decane-10,10-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN(Cc3ccccc3)C(=O)[C@H](Cl)C[C@@H]21
InChIInChI=1S/C28H42ClNO6Si/c1-8-34-25(32)28(26(33)35-9-2)21-15-20(36-37(6,7)27(3,4)5)18-30(17-19-13-11-10-12-14-19)24(31)23(29)16-22(21)28/h10-14,20-23H,8-9,15-18H2,1-7H3/t20-,21+,22+,23-/m1/s1
InChIKeyOVNYBPROCAXQKC-WZYRSQIMSA-N
MW552.18 g/mol
LogP5.17
Rot. Bonds8

About diethyl (1S,3R,7R,9S)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-4-oxo-5-azabicyclo[7.1.0]decane-10,10-dicarboxylate

diethyl (1S,3R,7R,9S)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-4-oxo-5-azabicyclo[7.1.0]decane-10,10-dicarboxylate (PubChem CID 102250877) has the molecular formula C28H42ClNO6Si and a molecular weight of 552.18 g/mol. Its IUPAC name is diethyl (1S,3R,7R,9S)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-4-oxo-5-azabicyclo[7.1.0]decane-10,10-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S,3R,7R,9S)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-4-oxo-5-azabicyclo[7.1.0]decane-10,10-dicarboxylate
PubChem CID102250877
Molecular FormulaC28H42ClNO6Si
Molecular Weight552.18 g/mol
Exact Mass551.25
IUPAC Namediethyl (1S,3R,7R,9S)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-4-oxo-5-azabicyclo[7.1.0]decane-10,10-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN(Cc3ccccc3)C(=O)[C@H](Cl)C[C@@H]21
InChIInChI=1S/C28H42ClNO6Si/c1-8-34-25(32)28(26(33)35-9-2)21-15-20(36-37(6,7)27(3,4)5)18-30(17-19-13-11-10-12-14-19)24(31)23(29)16-22(21)28/h10-14,20-23H,8-9,15-18H2,1-7H3/t20-,21+,22+,23-/m1/s1
InChIKeyOVNYBPROCAXQKC-WZYRSQIMSA-N
XLogP5.17
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.18
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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
(1S,3R,7R,9S)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-5-azabicyclo[7.1.0]decan-4-one
CID 102250876
diethyl (1R,3R,7R,9R)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-4-oxo-5-azabicyclo[7.1.0]decane-10,10-dicarboxylate
CID 102250864

Frequently Asked Questions

What is the IUPAC name of diethyl (1S,3R,7R,9S)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-4-oxo-5-azabicyclo[7.1.0]decane-10,10-dicarboxylate?
The IUPAC name of diethyl (1S,3R,7R,9S)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-4-oxo-5-azabicyclo[7.1.0]decane-10,10-dicarboxylate (CID 102250877) is diethyl (1S,3R,7R,9S)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-4-oxo-5-azabicyclo[7.1.0]decane-10,10-dicarboxylate.
What is the SMILES notation for diethyl (1S,3R,7R,9S)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-4-oxo-5-azabicyclo[7.1.0]decane-10,10-dicarboxylate?
The canonical SMILES for diethyl (1S,3R,7R,9S)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-4-oxo-5-azabicyclo[7.1.0]decane-10,10-dicarboxylate is CCOC(=O)C1(C(=O)OCC)[C@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN(Cc3ccccc3)C(=O)[C@H](Cl)C[C@@H]21.
What is the InChIKey of diethyl (1S,3R,7R,9S)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-4-oxo-5-azabicyclo[7.1.0]decane-10,10-dicarboxylate?
The InChIKey is OVNYBPROCAXQKC-WZYRSQIMSA-N. The full InChI is InChI=1S/C28H42ClNO6Si/c1-8-34-25(32)28(26(33)35-9-2)21-15-20(36-37(6,7)27(3,4)5)18-30(17-19-13-11-10-12-14-19)24(31)23(29)16-22(21)28/h10-14,20-23H,8-9,15-18H2,1-7H3/t20-,21+,22+,23-/m1/s1.
What are the key properties of diethyl (1S,3R,7R,9S)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-4-oxo-5-azabicyclo[7.1.0]decane-10,10-dicarboxylate?
diethyl (1S,3R,7R,9S)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-4-oxo-5-azabicyclo[7.1.0]decane-10,10-dicarboxylate has a molecular weight of 552.18 g/mol, XLogP of 5.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1S,3R,7R,9S)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-4-oxo-5-azabicyclo[7.1.0]decane-10,10-dicarboxylate is sourced from PubChem (CID 102250877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).