methyl (2S,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-oxo-2,3,4,4a,8,8a-hexahydroquinoline-1-carboxylate

C28H35NO4Si — CID 11059862

IUPACmethyl (2S,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-oxo-2,3,4,4a,8,8a-hexahydroquinoline-1-carboxylate
SMILESCOC(=O)N1[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC[C@@H]2C=CC(=O)C[C@@H]21
InChIInChI=1S/C28H35NO4Si/c1-28(2,3)34(24-11-7-5-8-12-24,25-13-9-6-10-14-25)33-20-22-17-15-21-16-18-23(30)19-26(21)29(22)27(31)32-4/h5-14,16,18,21-22,26H,15,17,19-20H2,1-4H3/t21-,22+,26+/m1/s1
InChIKeyKPAZICVVQFRVGD-UFPGJGBJSA-N
MW477.68 g/mol
LogP4.31
Rot. Bonds5

About methyl (2S,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-oxo-2,3,4,4a,8,8a-hexahydroquinoline-1-carboxylate

methyl (2S,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-oxo-2,3,4,4a,8,8a-hexahydroquinoline-1-carboxylate (PubChem CID 11059862) has the molecular formula C28H35NO4Si and a molecular weight of 477.68 g/mol. Its IUPAC name is methyl (2S,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-oxo-2,3,4,4a,8,8a-hexahydroquinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-oxo-2,3,4,4a,8,8a-hexahydroquinoline-1-carboxylate
PubChem CID11059862
Molecular FormulaC28H35NO4Si
Molecular Weight477.68 g/mol
Exact Mass477.23
IUPAC Namemethyl (2S,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-oxo-2,3,4,4a,8,8a-hexahydroquinoline-1-carboxylate
SMILESCOC(=O)N1[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC[C@@H]2C=CC(=O)C[C@@H]21
InChIInChI=1S/C28H35NO4Si/c1-28(2,3)34(24-11-7-5-8-12-24,25-13-9-6-10-14-25)33-20-22-17-15-21-16-18-23(30)19-26(21)29(22)27(31)32-4/h5-14,16,18,21-22,26H,15,17,19-20H2,1-4H3/t21-,22+,26+/m1/s1
InChIKeyKPAZICVVQFRVGD-UFPGJGBJSA-N
XLogP4.31
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.68
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2S,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-oxo-2,3,4,4a,8,8a-hexahydroquinoline-1-carboxylate with MolForge

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Related Compounds

dimethyl (2R,3S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethenyl-5-propylpiperidine-1,2-dicarboxylate
CID 11591931
tert-butyl (2R,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenacyl-2-prop-2-enylpiperidine-1-carboxylate
CID 139193373
(3r,5s)-t-Butyl 3-((t-butyldiphenylsilyl)oxy)-5-(((r)-4-methyl-6-oxocyclohex-1-en-1-yl)methyl)piperidine-1-carboxylate
CID 153639215
tert-butyl (2R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
CID 151532741
2-[[Tert-butyl(diphenyl)silyl]oxymethyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid
CID 155658317
Tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropyl)-6-oxopiperidine-1-carboxylate
CID 163246004
2-[[Tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropyl)-6-oxopiperidine-1-carboxylic acid
CID 174166352
Tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
CID 175007164
tert-butyl (2S,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenacylpiperidine-1-carboxylate
CID 177971236
tert-butyl (2R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenacylpiperidine-1-carboxylate
CID 177971270
(2R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenacylpiperidine-1-carboxylic acid
CID 177971430
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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-oxo-2,3,4,4a,8,8a-hexahydroquinoline-1-carboxylate?
The IUPAC name of methyl (2S,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-oxo-2,3,4,4a,8,8a-hexahydroquinoline-1-carboxylate (CID 11059862) is methyl (2S,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-oxo-2,3,4,4a,8,8a-hexahydroquinoline-1-carboxylate.
What is the SMILES notation for methyl (2S,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-oxo-2,3,4,4a,8,8a-hexahydroquinoline-1-carboxylate?
The canonical SMILES for methyl (2S,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-oxo-2,3,4,4a,8,8a-hexahydroquinoline-1-carboxylate is COC(=O)N1[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC[C@@H]2C=CC(=O)C[C@@H]21.
What is the InChIKey of methyl (2S,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-oxo-2,3,4,4a,8,8a-hexahydroquinoline-1-carboxylate?
The InChIKey is KPAZICVVQFRVGD-UFPGJGBJSA-N. The full InChI is InChI=1S/C28H35NO4Si/c1-28(2,3)34(24-11-7-5-8-12-24,25-13-9-6-10-14-25)33-20-22-17-15-21-16-18-23(30)19-26(21)29(22)27(31)32-4/h5-14,16,18,21-22,26H,15,17,19-20H2,1-4H3/t21-,22+,26+/m1/s1.
What are the key properties of methyl (2S,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-oxo-2,3,4,4a,8,8a-hexahydroquinoline-1-carboxylate?
methyl (2S,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-oxo-2,3,4,4a,8,8a-hexahydroquinoline-1-carboxylate has a molecular weight of 477.68 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-oxo-2,3,4,4a,8,8a-hexahydroquinoline-1-carboxylate is sourced from PubChem (CID 11059862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).