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

C25H31NO2Si — CID 10873197

IUPAC(3S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,6,8a-tetrahydro-1H-indolizin-5-one
SMILESCC(C)(C)[Si](OC[C@@H]1CC[C@H]2C=CCC(=O)N12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H31NO2Si/c1-25(2,3)29(22-12-6-4-7-13-22,23-14-8-5-9-15-23)28-19-21-18-17-20-11-10-16-24(27)26(20)21/h4-15,20-21H,16-19H2,1-3H3/t20-,21+/m1/s1
InChIKeyXUINBCSPVJVYMD-RTWAWAEBSA-N
MW405.61 g/mol
LogP3.88
Rot. Bonds5

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

(3S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,6,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 10873197) has the molecular formula C25H31NO2Si and a molecular weight of 405.61 g/mol. Its IUPAC name is (3S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,6,8a-tetrahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(3S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,6,8a-tetrahydro-1H-indolizin-5-one
PubChem CID10873197
Molecular FormulaC25H31NO2Si
Molecular Weight405.61 g/mol
Exact Mass405.21
IUPAC Name(3S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,6,8a-tetrahydro-1H-indolizin-5-one
SMILESCC(C)(C)[Si](OC[C@@H]1CC[C@H]2C=CCC(=O)N12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H31NO2Si/c1-25(2,3)29(22-12-6-4-7-13-22,23-14-8-5-9-15-23)28-19-21-18-17-20-11-10-16-24(27)26(20)21/h4-15,20-21H,16-19H2,1-3H3/t20-,21+/m1/s1
InChIKeyXUINBCSPVJVYMD-RTWAWAEBSA-N
XLogP3.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.61
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,6,8a-tetrahydro-1H-indolizin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(S)-5-(((tert-Butyldiphenylsilyl)oxy)methyl)pyrrolidin-2-one
CID 10882735
1-[(2S,6R,7aS)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[tert-butyl(diphenyl)silyl]oxy-2,3,5,6,7,7a-hexahydroindol-1-yl]-2,2,2-trifluoroethanone
CID 122390056
1-[(2R)-1-[tert-butyl(diphenyl)silyl]oxybut-3-en-2-yl]pyrrolidine-2,5-dione
CID 11668645
(5R)-5-[(tert-Butyldiphenylsilyloxy)methyl]pyrrolidine-2-one
CID 10948196
Tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidine-1-carboxylate
CID 11189879
methyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxopyrrolidine-1-carboxylate
CID 15483164
[(E)-6-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-5-methylhex-4-enoxy]-tert-butyl-diphenylsilane
CID 101584158
1-[1-[Tert-butyl(diphenyl)silyl]oxypropan-2-yl]pyrrolidin-2-one
CID 18318463
2-[[Tert-butyl(diphenyl)silyl]oxymethyl]-5-oxopyrrolidine-1-carboxylic acid
CID 22169739
5-(tert-Butyldiphenylsiloxymethyl)pyrrolidine-2-one
CID 58011546
3-[[Tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 66981957
(S)-2-(2-oxopyrrolidin-1-yl)propyl tert-butyldiphenylsilyl ether
CID 69946440

Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,6,8a-tetrahydro-1H-indolizin-5-one?
The IUPAC name of (3S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,6,8a-tetrahydro-1H-indolizin-5-one (CID 10873197) is (3S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,6,8a-tetrahydro-1H-indolizin-5-one.
What is the SMILES notation for (3S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,6,8a-tetrahydro-1H-indolizin-5-one?
The canonical SMILES for (3S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,6,8a-tetrahydro-1H-indolizin-5-one is CC(C)(C)[Si](OC[C@@H]1CC[C@H]2C=CCC(=O)N12)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,6,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is XUINBCSPVJVYMD-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H31NO2Si/c1-25(2,3)29(22-12-6-4-7-13-22,23-14-8-5-9-15-23)28-19-21-18-17-20-11-10-16-24(27)26(20)21/h4-15,20-21H,16-19H2,1-3H3/t20-,21+/m1/s1.
What are the key properties of (3S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,6,8a-tetrahydro-1H-indolizin-5-one?
(3S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,6,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 405.61 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,6,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 10873197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).