methyl (4aS,5R,8aR)-5-[[dimethyl(phenyl)silyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate

C20H31NO2Si — CID 10450283

IUPACmethyl (4aS,5R,8aR)-5-[[dimethyl(phenyl)silyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1CCC[C@H]2[C@H](C[Si](C)(C)c3ccccc3)CCC[C@H]21
InChIInChI=1S/C20H31NO2Si/c1-23-20(22)21-14-8-12-18-16(9-7-13-19(18)21)15-24(2,3)17-10-5-4-6-11-17/h4-6,10-11,16,18-19H,7-9,12-15H2,1-3H3/t16-,18-,19+/m0/s1
InChIKeyBVFFUEJGRKJIFC-YTQUADARSA-N
MW345.56 g/mol
LogP4.25
Rot. Bonds3

About methyl (4aS,5R,8aR)-5-[[dimethyl(phenyl)silyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate

methyl (4aS,5R,8aR)-5-[[dimethyl(phenyl)silyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate (PubChem CID 10450283) has the molecular formula C20H31NO2Si and a molecular weight of 345.56 g/mol. Its IUPAC name is methyl (4aS,5R,8aR)-5-[[dimethyl(phenyl)silyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,5R,8aR)-5-[[dimethyl(phenyl)silyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate
PubChem CID10450283
Molecular FormulaC20H31NO2Si
Molecular Weight345.56 g/mol
Exact Mass345.21
IUPAC Namemethyl (4aS,5R,8aR)-5-[[dimethyl(phenyl)silyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1CCC[C@H]2[C@H](C[Si](C)(C)c3ccccc3)CCC[C@H]21
InChIInChI=1S/C20H31NO2Si/c1-23-20(22)21-14-8-12-18-16(9-7-13-19(18)21)15-24(2,3)17-10-5-4-6-11-17/h4-6,10-11,16,18-19H,7-9,12-15H2,1-3H3/t16-,18-,19+/m0/s1
InChIKeyBVFFUEJGRKJIFC-YTQUADARSA-N
XLogP4.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.56
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4aS,5R,8aR)-5-[[dimethyl(phenyl)silyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate?
The IUPAC name of methyl (4aS,5R,8aR)-5-[[dimethyl(phenyl)silyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate (CID 10450283) is methyl (4aS,5R,8aR)-5-[[dimethyl(phenyl)silyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for methyl (4aS,5R,8aR)-5-[[dimethyl(phenyl)silyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate?
The canonical SMILES for methyl (4aS,5R,8aR)-5-[[dimethyl(phenyl)silyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate is COC(=O)N1CCC[C@H]2[C@H](C[Si](C)(C)c3ccccc3)CCC[C@H]21.
What is the InChIKey of methyl (4aS,5R,8aR)-5-[[dimethyl(phenyl)silyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate?
The InChIKey is BVFFUEJGRKJIFC-YTQUADARSA-N. The full InChI is InChI=1S/C20H31NO2Si/c1-23-20(22)21-14-8-12-18-16(9-7-13-19(18)21)15-24(2,3)17-10-5-4-6-11-17/h4-6,10-11,16,18-19H,7-9,12-15H2,1-3H3/t16-,18-,19+/m0/s1.
What are the key properties of methyl (4aS,5R,8aR)-5-[[dimethyl(phenyl)silyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate?
methyl (4aS,5R,8aR)-5-[[dimethyl(phenyl)silyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate has a molecular weight of 345.56 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,5R,8aR)-5-[[dimethyl(phenyl)silyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 10450283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).