ethyl (3R,4aS,8aS)-1-[(1R)-1-phenylethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate

C20H29NO2 — CID 42624703

IUPACethyl (3R,4aS,8aS)-1-[(1R)-1-phenylethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N([C@H](C)c2ccccc2)C1
InChIInChI=1S/C20H29NO2/c1-3-23-20(22)18-13-17-11-7-8-12-19(17)21(14-18)15(2)16-9-5-4-6-10-16/h4-6,9-10,15,17-19H,3,7-8,11-14H2,1-2H3/t15-,17+,18-,19+/m1/s1
InChIKeyHSEYZKNMXIQTLK-LULLPPNCSA-N
MW315.46 g/mol
LogP4.19
Rot. Bonds4

About ethyl (3R,4aS,8aS)-1-[(1R)-1-phenylethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate

ethyl (3R,4aS,8aS)-1-[(1R)-1-phenylethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate (PubChem CID 42624703) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is ethyl (3R,4aS,8aS)-1-[(1R)-1-phenylethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4aS,8aS)-1-[(1R)-1-phenylethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate
PubChem CID42624703
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Nameethyl (3R,4aS,8aS)-1-[(1R)-1-phenylethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N([C@H](C)c2ccccc2)C1
InChIInChI=1S/C20H29NO2/c1-3-23-20(22)18-13-17-11-7-8-12-19(17)21(14-18)15(2)16-9-5-4-6-10-16/h4-6,9-10,15,17-19H,3,7-8,11-14H2,1-2H3/t15-,17+,18-,19+/m1/s1
InChIKeyHSEYZKNMXIQTLK-LULLPPNCSA-N
XLogP4.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl (3R,4aS,8aS)-1-[(1R)-1-phenylethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (3S,4aR,8aR)-1-benzyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate
CID 42624702
ethyl (3R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]octane-3-carboxylate
CID 15782972
methyl 5-hydroxy-1-(1-phenylethyl)pyrrolidine-3-carboxylate
CID 123693997
ethyl (2S,3R)-3-methyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate
CID 175772723
ethyl (3S)-3-hydroxy-3-[(2S)-1-[(1S)-1-phenylethyl]aziridin-2-yl]propanoate
CID 11832258
ethyl (3S)-3-hydroxy-3-[(2R)-1-[(1S)-1-phenylethyl]aziridin-2-yl]propanoate
CID 11076293
ethyl 1-benzhydrylazetidine-3-carboxylate
CID 3300764
ethyl (2S)-2-methyl-5-oxo-1-[(1R)-1-phenylethyl]piperidine-4-carboxylate
CID 91054590
1-(1-phenylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66470556
ethyl (3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 153232522
ethyl (2S)-4-methyl-1-[(1R)-1-phenylethyl]-3,6-dihydro-2H-pyridine-2-carboxylate
CID 15697766
ethyl (3S)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate
CID 59903357

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4aS,8aS)-1-[(1R)-1-phenylethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate?
The IUPAC name of ethyl (3R,4aS,8aS)-1-[(1R)-1-phenylethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate (CID 42624703) is ethyl (3R,4aS,8aS)-1-[(1R)-1-phenylethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl (3R,4aS,8aS)-1-[(1R)-1-phenylethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate?
The canonical SMILES for ethyl (3R,4aS,8aS)-1-[(1R)-1-phenylethyl]-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([C@H](C)c2ccccc2)C1.
What is the InChIKey of ethyl (3R,4aS,8aS)-1-[(1R)-1-phenylethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate?
The InChIKey is HSEYZKNMXIQTLK-LULLPPNCSA-N. The full InChI is InChI=1S/C20H29NO2/c1-3-23-20(22)18-13-17-11-7-8-12-19(17)21(14-18)15(2)16-9-5-4-6-10-16/h4-6,9-10,15,17-19H,3,7-8,11-14H2,1-2H3/t15-,17+,18-,19+/m1/s1.
What are the key properties of ethyl (3R,4aS,8aS)-1-[(1R)-1-phenylethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate?
ethyl (3R,4aS,8aS)-1-[(1R)-1-phenylethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate has a molecular weight of 315.46 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4aS,8aS)-1-[(1R)-1-phenylethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate is sourced from PubChem (CID 42624703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).