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

C20H29NO3Si — CID 10383868

IUPACmethyl (4aS,5R,8aR)-5-[[dimethyl(phenyl)silyl]methyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxylate
SMILESCOC(=O)N1CCC(=O)[C@H]2[C@H](C[Si](C)(C)c3ccccc3)CCC[C@H]21
InChIInChI=1S/C20H29NO3Si/c1-24-20(23)21-13-12-18(22)19-15(8-7-11-17(19)21)14-25(2,3)16-9-5-4-6-10-16/h4-6,9-10,15,17,19H,7-8,11-14H2,1-3H3/t15-,17+,19-/m0/s1
InChIKeyVCMJPEGXCPWWDO-WDYCEAGBSA-N
MW359.54 g/mol
LogP3.43
Rot. Bonds3

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

methyl (4aS,5R,8aR)-5-[[dimethyl(phenyl)silyl]methyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxylate (PubChem CID 10383868) has the molecular formula C20H29NO3Si and a molecular weight of 359.54 g/mol. Its IUPAC name is methyl (4aS,5R,8aR)-5-[[dimethyl(phenyl)silyl]methyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,5R,8aR)-5-[[dimethyl(phenyl)silyl]methyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxylate
PubChem CID10383868
Molecular FormulaC20H29NO3Si
Molecular Weight359.54 g/mol
Exact Mass359.19
IUPAC Namemethyl (4aS,5R,8aR)-5-[[dimethyl(phenyl)silyl]methyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxylate
SMILESCOC(=O)N1CCC(=O)[C@H]2[C@H](C[Si](C)(C)c3ccccc3)CCC[C@H]21
InChIInChI=1S/C20H29NO3Si/c1-24-20(23)21-13-12-18(22)19-15(8-7-11-17(19)21)14-25(2,3)16-9-5-4-6-10-16/h4-6,9-10,15,17,19H,7-8,11-14H2,1-3H3/t15-,17+,19-/m0/s1
InChIKeyVCMJPEGXCPWWDO-WDYCEAGBSA-N
XLogP3.43
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.54
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (4aS,5R,8aR)-5-[[dimethyl(phenyl)silyl]methyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-[4-(2-Methylphenyl)pent-4-enoyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
CID 89795327
methyl (4aS,5R,8aR)-5-[[dimethyl(phenyl)silyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate
CID 10450283
methyl (2S,4aR,5S,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-7-oxo-2,3,4,4a,5,6,8,8a-octahydroquinoline-1-carboxylate
CID 10896309
methyl (2S,4aR,5R,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-7-oxo-2,3,4,4a,5,6,8,8a-octahydroquinoline-1-carboxylate
CID 11038330
methyl (2R,4aS,5R,8aR)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-7-oxo-2,3,4,4a,5,6,8,8a-octahydroquinoline-1-carboxylate
CID 101195545
methyl (2S,4aS,5S,8aR)-2-methyl-3-oxo-5-[(E)-2-phenylethenyl]-2,4,4a,5,6,7,8,8a-octahydroquinoline-1-carboxylate
CID 102587992

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,5R,8aR)-5-[[dimethyl(phenyl)silyl]methyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxylate?
The IUPAC name of methyl (4aS,5R,8aR)-5-[[dimethyl(phenyl)silyl]methyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxylate (CID 10383868) is methyl (4aS,5R,8aR)-5-[[dimethyl(phenyl)silyl]methyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxylate.
What is the SMILES notation for methyl (4aS,5R,8aR)-5-[[dimethyl(phenyl)silyl]methyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxylate?
The canonical SMILES for methyl (4aS,5R,8aR)-5-[[dimethyl(phenyl)silyl]methyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxylate is COC(=O)N1CCC(=O)[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]-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxylate?
The InChIKey is VCMJPEGXCPWWDO-WDYCEAGBSA-N. The full InChI is InChI=1S/C20H29NO3Si/c1-24-20(23)21-13-12-18(22)19-15(8-7-11-17(19)21)14-25(2,3)16-9-5-4-6-10-16/h4-6,9-10,15,17,19H,7-8,11-14H2,1-3H3/t15-,17+,19-/m0/s1.
What are the key properties of methyl (4aS,5R,8aR)-5-[[dimethyl(phenyl)silyl]methyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxylate?
methyl (4aS,5R,8aR)-5-[[dimethyl(phenyl)silyl]methyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxylate has a molecular weight of 359.54 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,5R,8aR)-5-[[dimethyl(phenyl)silyl]methyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxylate is sourced from PubChem (CID 10383868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).