(5S,8aS)-2-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one

C25H32N4O2Si — CID 101012765

IUPAC(5S,8aS)-2-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCC(C)(C)[Si](OC[C@@H]1CCC[C@H]2CC(N=[N+]=[N-])C(=O)N12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H32N4O2Si/c1-25(2,3)32(21-13-6-4-7-14-21,22-15-8-5-9-16-22)31-18-20-12-10-11-19-17-23(27-28-26)24(30)29(19)20/h4-9,13-16,19-20,23H,10-12,17-18H2,1-3H3/t19-,20-,23?/m0/s1
InChIKeyINESHQWJTUUMBQ-ZXTYOHMPSA-N
MW448.64 g/mol
LogP4.40
Rot. Bonds6

About (5S,8aS)-2-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one

(5S,8aS)-2-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 101012765) has the molecular formula C25H32N4O2Si and a molecular weight of 448.64 g/mol. Its IUPAC name is (5S,8aS)-2-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.

Molecular Properties

Compound Name(5S,8aS)-2-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID101012765
Molecular FormulaC25H32N4O2Si
Molecular Weight448.64 g/mol
Exact Mass448.23
IUPAC Name(5S,8aS)-2-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCC(C)(C)[Si](OC[C@@H]1CCC[C@H]2CC(N=[N+]=[N-])C(=O)N12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H32N4O2Si/c1-25(2,3)32(21-13-6-4-7-14-21,22-15-8-5-9-16-22)31-18-20-12-10-11-19-17-23(27-28-26)24(30)29(19)20/h4-9,13-16,19-20,23H,10-12,17-18H2,1-3H3/t19-,20-,23?/m0/s1
InChIKeyINESHQWJTUUMBQ-ZXTYOHMPSA-N
XLogP4.40
TPSA78.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.64
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(3S,6S,8aS)-6-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 11059395
6-[[Tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-one
CID 170594879
(3S,6S,8aS)-6-azido-6-benzyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,7,8,8a-hexahydroindolizin-5-one
CID 10875199
(1R,3R,5R,8S)-8-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-azatricyclo[4.3.0.01,3]nonan-7-one
CID 10928421
(1R,8aS)-1-[methyl(diphenyl)silyl]oxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 11068140
(3S,6S,8S,8aS)-6-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-6-methyl-1,2,3,7,8,8a-hexahydroindolizin-5-one
CID 11409274
(5S,8R,8aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-ethyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 11719050
(3S,6R,8aS)-6-azido-6-benzyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,7,8,8a-hexahydroindolizin-5-one
CID 11734226
(5S,8aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 12017926
(5S,8R,8aS)-8-butyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 16062868
(5S,8R,8aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 57338210
(3S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,6,7,8a-hexahydroindolizine-5,8-dione
CID 71546109

Frequently Asked Questions

What is the IUPAC name of (5S,8aS)-2-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The IUPAC name of (5S,8aS)-2-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 101012765) is (5S,8aS)-2-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.
What is the SMILES notation for (5S,8aS)-2-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The canonical SMILES for (5S,8aS)-2-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is CC(C)(C)[Si](OC[C@@H]1CCC[C@H]2CC(N=[N+]=[N-])C(=O)N12)(c1ccccc1)c1ccccc1.
What is the InChIKey of (5S,8aS)-2-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is INESHQWJTUUMBQ-ZXTYOHMPSA-N. The full InChI is InChI=1S/C25H32N4O2Si/c1-25(2,3)32(21-13-6-4-7-14-21,22-15-8-5-9-16-22)31-18-20-12-10-11-19-17-23(27-28-26)24(30)29(19)20/h4-9,13-16,19-20,23H,10-12,17-18H2,1-3H3/t19-,20-,23?/m0/s1.
What are the key properties of (5S,8aS)-2-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
(5S,8aS)-2-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one has a molecular weight of 448.64 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8aS)-2-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is sourced from PubChem (CID 101012765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).