ethyl (3S,4aR,8aR)-1-benzyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate

C19H27NO2 — CID 42624702

IUPACethyl (3S,4aR,8aR)-1-benzyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate
SMILESCCOC(=O)[C@H]1C[C@H]2CCCC[C@H]2N(Cc2ccccc2)C1
InChIInChI=1S/C19H27NO2/c1-2-22-19(21)17-12-16-10-6-7-11-18(16)20(14-17)13-15-8-4-3-5-9-15/h3-5,8-9,16-18H,2,6-7,10-14H2,1H3/t16-,17+,18-/m1/s1
InChIKeyUCGUMRJGUNLUBD-FGTMMUONSA-N
MW301.43 g/mol
LogP3.63
Rot. Bonds4

About ethyl (3S,4aR,8aR)-1-benzyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate

ethyl (3S,4aR,8aR)-1-benzyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate (PubChem CID 42624702) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is ethyl (3S,4aR,8aR)-1-benzyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4aR,8aR)-1-benzyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate
PubChem CID42624702
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Nameethyl (3S,4aR,8aR)-1-benzyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate
SMILESCCOC(=O)[C@H]1C[C@H]2CCCC[C@H]2N(Cc2ccccc2)C1
InChIInChI=1S/C19H27NO2/c1-2-22-19(21)17-12-16-10-6-7-11-18(16)20(14-17)13-15-8-4-3-5-9-15/h3-5,8-9,16-18H,2,6-7,10-14H2,1H3/t16-,17+,18-/m1/s1
InChIKeyUCGUMRJGUNLUBD-FGTMMUONSA-N
XLogP3.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl (3S,4aR,8aR)-1-benzyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate with MolForge

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Related Compounds

ethyl (4'aR,8'aR)-1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-carboxylate
CID 126657992
ethyl (3R,5S)-1-benzyl-5-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 71537980
ethyl (3R,4aS,8aS)-1-[(1R)-1-phenylethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate
CID 42624703
1-O-benzyl 2-O-ethyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 86597994
diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
CID 102218591
ethyl 1-benzylpyrrolidine-3-carboxylate;formonitrile
CID 143159635
ethyl 1-benzyl-3-cyclohexyl-4-oxoazetidine-2-carboxylate
CID 101373236
ethyl 1-[N-[(1-benzylpiperidin-2-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157897
1-O-benzyl 3-O-ethyl 2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1,3-dicarboxylate
CID 67793290
ethyl 5-benzyl-1-methylpiperidine-3-carboxylate
CID 66614658
1-O-benzyl 3-O-ethyl (3R,5R)-5-hydroxypiperidine-1,3-dicarboxylate
CID 86318907
ethyl (2S,4S)-1-benzyl-4-butylpyrrolidine-2-carboxylate
CID 23248596

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4aR,8aR)-1-benzyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate?
The IUPAC name of ethyl (3S,4aR,8aR)-1-benzyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate (CID 42624702) is ethyl (3S,4aR,8aR)-1-benzyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl (3S,4aR,8aR)-1-benzyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate?
The canonical SMILES for ethyl (3S,4aR,8aR)-1-benzyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate is CCOC(=O)[C@H]1C[C@H]2CCCC[C@H]2N(Cc2ccccc2)C1.
What is the InChIKey of ethyl (3S,4aR,8aR)-1-benzyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate?
The InChIKey is UCGUMRJGUNLUBD-FGTMMUONSA-N. The full InChI is InChI=1S/C19H27NO2/c1-2-22-19(21)17-12-16-10-6-7-11-18(16)20(14-17)13-15-8-4-3-5-9-15/h3-5,8-9,16-18H,2,6-7,10-14H2,1H3/t16-,17+,18-/m1/s1.
What are the key properties of ethyl (3S,4aR,8aR)-1-benzyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate?
ethyl (3S,4aR,8aR)-1-benzyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate has a molecular weight of 301.43 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4aR,8aR)-1-benzyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate is sourced from PubChem (CID 42624702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).