(1R,3R,7R,9R)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-10-oxa-5-azabicyclo[7.1.0]decan-4-one

C21H32ClNO3Si — CID 102250860

IUPAC(1R,3R,7R,9R)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-10-oxa-5-azabicyclo[7.1.0]decan-4-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@H]2O[C@@H]2C[C@@H](Cl)C(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C21H32ClNO3Si/c1-21(2,3)27(4,5)26-16-11-18-19(25-18)12-17(22)20(24)23(14-16)13-15-9-7-6-8-10-15/h6-10,16-19H,11-14H2,1-5H3/t16-,17-,18-,19-/m1/s1
InChIKeyIIOSRWWRMSHNQH-NCXUSEDFSA-N
MW410.03 g/mol
LogP4.57
Rot. Bonds4

About (1R,3R,7R,9R)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-10-oxa-5-azabicyclo[7.1.0]decan-4-one

(1R,3R,7R,9R)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-10-oxa-5-azabicyclo[7.1.0]decan-4-one (PubChem CID 102250860) has the molecular formula C21H32ClNO3Si and a molecular weight of 410.03 g/mol. Its IUPAC name is (1R,3R,7R,9R)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-10-oxa-5-azabicyclo[7.1.0]decan-4-one.

Molecular Properties

Compound Name(1R,3R,7R,9R)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-10-oxa-5-azabicyclo[7.1.0]decan-4-one
PubChem CID102250860
Molecular FormulaC21H32ClNO3Si
Molecular Weight410.03 g/mol
Exact Mass409.18
IUPAC Name(1R,3R,7R,9R)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-10-oxa-5-azabicyclo[7.1.0]decan-4-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@H]2O[C@@H]2C[C@@H](Cl)C(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C21H32ClNO3Si/c1-21(2,3)27(4,5)26-16-11-18-19(25-18)12-17(22)20(24)23(14-16)13-15-9-7-6-8-10-15/h6-10,16-19H,11-14H2,1-5H3/t16-,17-,18-,19-/m1/s1
InChIKeyIIOSRWWRMSHNQH-NCXUSEDFSA-N
XLogP4.57
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.03
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,3R,7R,9R)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-10-oxa-5-azabicyclo[7.1.0]decan-4-one with MolForge

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Launch Full Analysis

Related Compounds

(1R,3R,9R)-5-benzyl-3-chloro-10-oxa-5-azabicyclo[7.1.0]decan-4-one
CID 10901978
(1R,3S,9R)-5-benzyl-3-chloro-10-oxa-5-azabicyclo[7.1.0]decan-4-one
CID 10934814
(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-10-oxa-5-azabicyclo[7.1.0]decan-4-one
CID 102250872
(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
(1R,3S,7R,9R)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-10-oxa-5-azabicyclo[7.1.0]decan-4-one
CID 11465136
(3R,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-chloroazonan-2-one
CID 102250858
[(3R,5R,6R,8R)-6-acetyloxy-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-chloro-9-oxoazonan-5-yl] acetate
CID 102250865
(3R,5R,6R,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-chloro-5,6-dihydroxyazonan-2-one
CID 102250867

Frequently Asked Questions

What is the IUPAC name of (1R,3R,7R,9R)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-10-oxa-5-azabicyclo[7.1.0]decan-4-one?
The IUPAC name of (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) is (1R,3R,7R,9R)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-10-oxa-5-azabicyclo[7.1.0]decan-4-one.
What is the SMILES notation for (1R,3R,7R,9R)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-10-oxa-5-azabicyclo[7.1.0]decan-4-one?
The canonical SMILES for (1R,3R,7R,9R)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-10-oxa-5-azabicyclo[7.1.0]decan-4-one is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@H]2O[C@@H]2C[C@@H](Cl)C(=O)N(Cc2ccccc2)C1.
What is the InChIKey of (1R,3R,7R,9R)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-10-oxa-5-azabicyclo[7.1.0]decan-4-one?
The InChIKey is IIOSRWWRMSHNQH-NCXUSEDFSA-N. The full InChI is InChI=1S/C21H32ClNO3Si/c1-21(2,3)27(4,5)26-16-11-18-19(25-18)12-17(22)20(24)23(14-16)13-15-9-7-6-8-10-15/h6-10,16-19H,11-14H2,1-5H3/t16-,17-,18-,19-/m1/s1.
What are the key properties of (1R,3R,7R,9R)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-10-oxa-5-azabicyclo[7.1.0]decan-4-one?
(1R,3R,7R,9R)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-10-oxa-5-azabicyclo[7.1.0]decan-4-one has a molecular weight of 410.03 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,7R,9R)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-10-oxa-5-azabicyclo[7.1.0]decan-4-one is sourced from PubChem (CID 102250860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).