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

C27H37NO3Si — CID 102250870

IUPAC(1S,3S,7R,9S)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-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](c2ccccc2)C(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C27H37NO3Si/c1-27(2,3)32(4,5)31-22-16-24-25(30-24)17-23(21-14-10-7-11-15-21)26(29)28(19-22)18-20-12-8-6-9-13-20/h6-15,22-25H,16-19H2,1-5H3/t22-,23+,24+,25+/m1/s1
InChIKeyNARJCHSGOAYNDK-ROHNOIKCSA-N
MW451.68 g/mol
LogP5.75
Rot. Bonds5

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

(1S,3S,7R,9S)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-10-oxa-5-azabicyclo[7.1.0]decan-4-one (PubChem CID 102250870) has the molecular formula C27H37NO3Si and a molecular weight of 451.68 g/mol. Its IUPAC name is (1S,3S,7R,9S)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-10-oxa-5-azabicyclo[7.1.0]decan-4-one.

Molecular Properties

Compound Name(1S,3S,7R,9S)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-10-oxa-5-azabicyclo[7.1.0]decan-4-one
PubChem CID102250870
Molecular FormulaC27H37NO3Si
Molecular Weight451.68 g/mol
Exact Mass451.25
IUPAC Name(1S,3S,7R,9S)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-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](c2ccccc2)C(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C27H37NO3Si/c1-27(2,3)32(4,5)31-22-16-24-25(30-24)17-23(21-14-10-7-11-15-21)26(29)28(19-22)18-20-12-8-6-9-13-20/h6-15,22-25H,16-19H2,1-5H3/t22-,23+,24+,25+/m1/s1
InChIKeyNARJCHSGOAYNDK-ROHNOIKCSA-N
XLogP5.75
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.68
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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-phenylmethoxy-10-oxa-5-azabicyclo[7.1.0]decan-4-one
CID 102250871
(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
(3aR,5S,9R,10aR)-7-benzyl-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-phenyl-4,5,8,9,10,10a-hexahydro-3aH-[1,3]dioxolo[4,5-e]azonin-6-one
CID 102250868
(3S,5R,6R,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-3-phenylazonan-2-one
CID 11442765
(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
(3S,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-phenylazonan-2-one
CID 102250856

Frequently Asked Questions

What is the IUPAC name of (1S,3S,7R,9S)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-10-oxa-5-azabicyclo[7.1.0]decan-4-one?
The IUPAC name of (1S,3S,7R,9S)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-10-oxa-5-azabicyclo[7.1.0]decan-4-one (CID 102250870) is (1S,3S,7R,9S)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-10-oxa-5-azabicyclo[7.1.0]decan-4-one.
What is the SMILES notation for (1S,3S,7R,9S)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-10-oxa-5-azabicyclo[7.1.0]decan-4-one?
The canonical SMILES for (1S,3S,7R,9S)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-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](c2ccccc2)C(=O)N(Cc2ccccc2)C1.
What is the InChIKey of (1S,3S,7R,9S)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-10-oxa-5-azabicyclo[7.1.0]decan-4-one?
The InChIKey is NARJCHSGOAYNDK-ROHNOIKCSA-N. The full InChI is InChI=1S/C27H37NO3Si/c1-27(2,3)32(4,5)31-22-16-24-25(30-24)17-23(21-14-10-7-11-15-21)26(29)28(19-22)18-20-12-8-6-9-13-20/h6-15,22-25H,16-19H2,1-5H3/t22-,23+,24+,25+/m1/s1.
What are the key properties of (1S,3S,7R,9S)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-10-oxa-5-azabicyclo[7.1.0]decan-4-one?
(1S,3S,7R,9S)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-10-oxa-5-azabicyclo[7.1.0]decan-4-one has a molecular weight of 451.68 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,7R,9S)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-10-oxa-5-azabicyclo[7.1.0]decan-4-one is sourced from PubChem (CID 102250870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).