benzyl (3S,4aS,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-3,4,4a,5,6,8a-hexahydro-2H-quinoline-1-carboxylate

C25H37NO3Si — CID 53375564

IUPACbenzyl (3S,4aS,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-3,4,4a,5,6,8a-hexahydro-2H-quinoline-1-carboxylate
SMILESC=C[C@@H]1C[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)CC=C[C@@H]2N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C25H37NO3Si/c1-7-19-16-21-22(14-11-15-23(21)29-30(5,6)25(2,3)4)26(17-19)24(27)28-18-20-12-9-8-10-13-20/h7-14,19,21-23H,1,15-18H2,2-6H3/t19-,21+,22+,23-/m1/s1
InChIKeyPGMCSRDHKFIUAU-YPIGPJMWSA-N
MW427.66 g/mol
LogP6.17
Rot. Bonds5

About benzyl (3S,4aS,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-3,4,4a,5,6,8a-hexahydro-2H-quinoline-1-carboxylate

benzyl (3S,4aS,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-3,4,4a,5,6,8a-hexahydro-2H-quinoline-1-carboxylate (PubChem CID 53375564) has the molecular formula C25H37NO3Si and a molecular weight of 427.66 g/mol. Its IUPAC name is benzyl (3S,4aS,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-3,4,4a,5,6,8a-hexahydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4aS,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-3,4,4a,5,6,8a-hexahydro-2H-quinoline-1-carboxylate
PubChem CID53375564
Molecular FormulaC25H37NO3Si
Molecular Weight427.66 g/mol
Exact Mass427.25
IUPAC Namebenzyl (3S,4aS,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-3,4,4a,5,6,8a-hexahydro-2H-quinoline-1-carboxylate
SMILESC=C[C@@H]1C[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)CC=C[C@@H]2N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C25H37NO3Si/c1-7-19-16-21-22(14-11-15-23(21)29-30(5,6)25(2,3)4)26(17-19)24(27)28-18-20-12-9-8-10-13-20/h7-14,19,21-23H,1,15-18H2,2-6H3/t19-,21+,22+,23-/m1/s1
InChIKeyPGMCSRDHKFIUAU-YPIGPJMWSA-N
XLogP6.17
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.66
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl (3S,4aS,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-3,4,4a,5,6,8a-hexahydro-2H-quinoline-1-carboxylate with MolForge

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Related Compounds

benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1-methoxy-1-oxopent-4-en-2-yl)pyrrolidine-1-carboxylate
CID 10551415
dimethyl 2-[[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]propanedioate
CID 15671502
1-O-benzyl 2-O-methyl (2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethylpyrrolidine-1,2-dicarboxylate
CID 169225497
benzyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)piperidine-1-carboxylate
CID 11036265
benzyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 100997156
6-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxycarbonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylic acid
CID 141283580
benzyl (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1,2-dihydroxyethyl]-3-methylpyrrolidine-1-carboxylate
CID 135013795
benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-cyanopropyl)pyrrolidine-1-carboxylate
CID 15671515
1-O-benzyl 2-O-methyl (2S,3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-3-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 155793123
benzyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(5S)-2-tert-butyl-1,2-oxazolidin-5-yl]pyrrolidine-1-carboxylate
CID 139743870
benzyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)piperidine-1-carboxylate
CID 101131554
methyl (2R)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2R)-1-phenylmethoxycarbonyl-2,5-dihydropyrrol-2-yl]propyl]-2,5-dihydropyrrole-1-carboxylate
CID 23659182

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4aS,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-3,4,4a,5,6,8a-hexahydro-2H-quinoline-1-carboxylate?
The IUPAC name of benzyl (3S,4aS,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-3,4,4a,5,6,8a-hexahydro-2H-quinoline-1-carboxylate (CID 53375564) is benzyl (3S,4aS,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-3,4,4a,5,6,8a-hexahydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for benzyl (3S,4aS,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-3,4,4a,5,6,8a-hexahydro-2H-quinoline-1-carboxylate?
The canonical SMILES for benzyl (3S,4aS,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-3,4,4a,5,6,8a-hexahydro-2H-quinoline-1-carboxylate is C=C[C@@H]1C[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)CC=C[C@@H]2N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (3S,4aS,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-3,4,4a,5,6,8a-hexahydro-2H-quinoline-1-carboxylate?
The InChIKey is PGMCSRDHKFIUAU-YPIGPJMWSA-N. The full InChI is InChI=1S/C25H37NO3Si/c1-7-19-16-21-22(14-11-15-23(21)29-30(5,6)25(2,3)4)26(17-19)24(27)28-18-20-12-9-8-10-13-20/h7-14,19,21-23H,1,15-18H2,2-6H3/t19-,21+,22+,23-/m1/s1.
What are the key properties of benzyl (3S,4aS,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-3,4,4a,5,6,8a-hexahydro-2H-quinoline-1-carboxylate?
benzyl (3S,4aS,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-3,4,4a,5,6,8a-hexahydro-2H-quinoline-1-carboxylate has a molecular weight of 427.66 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4aS,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-3,4,4a,5,6,8a-hexahydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 53375564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).