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

C15H27NO3 — CID 129391483

IUPACethyl (3R,4aR,6S,8aR)-6-hydroxy-1-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate
SMILESCCCN1C[C@H](C(=O)OCC)C[C@@H]2C[C@@H](O)CC[C@H]21
InChIInChI=1S/C15H27NO3/c1-3-7-16-10-12(15(18)19-4-2)8-11-9-13(17)5-6-14(11)16/h11-14,17H,3-10H2,1-2H3/t11-,12-,13+,14-/m1/s1
InChIKeyLCLCOYIKADZHRP-YIYPIFLZSA-N
MW269.38 g/mol
LogP1.81
Rot. Bonds4

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

ethyl (3R,4aR,6S,8aR)-6-hydroxy-1-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate (PubChem CID 129391483) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is ethyl (3R,4aR,6S,8aR)-6-hydroxy-1-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4aR,6S,8aR)-6-hydroxy-1-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate
PubChem CID129391483
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Nameethyl (3R,4aR,6S,8aR)-6-hydroxy-1-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate
SMILESCCCN1C[C@H](C(=O)OCC)C[C@@H]2C[C@@H](O)CC[C@H]21
InChIInChI=1S/C15H27NO3/c1-3-7-16-10-12(15(18)19-4-2)8-11-9-13(17)5-6-14(11)16/h11-14,17H,3-10H2,1-2H3/t11-,12-,13+,14-/m1/s1
InChIKeyLCLCOYIKADZHRP-YIYPIFLZSA-N
XLogP1.81
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

ethyl (4aS,7R,8aS)-2-amino-5-propyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline-7-carboxylate
CID 88507037
ethyl (4aS,7S,8aS)-2-amino-5-propyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline-7-carboxylate
CID 88506955
ethyl (4aR,7R,8aR)-5-propyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline-7-carboxylate
CID 90296633
ethyl (4aS,7S,8aR)-2-amino-5-propyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline-7-carboxylate
CID 56976830
ethyl (5aR,8R,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazoline-8-carboxylate
CID 90296656
ethyl 8-aminobicyclo[3.2.1]octane-3-carboxylate
CID 69301071
ethyl (3S,4aR,8aR)-1-benzyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate
CID 42624702
4-ethoxycarbonyl-1-pentylpyrrolidine-2-carboxylic acid
CID 154511089
ethyl (3R,4aR,8aR)-1-methyl-6-oxo-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxylate
CID 90296606
ethyl (1S,5R)-bicyclo[3.1.0]hexane-3-carboxylate;hydrochloride
CID 159150821
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
ethyl (3S,4aR,8aR)-1-[(2E)-2-ethenylpenta-2,4-dienyl]-6,6-dimethoxy-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxylate
CID 144644484

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4aR,6S,8aR)-6-hydroxy-1-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate?
The IUPAC name of ethyl (3R,4aR,6S,8aR)-6-hydroxy-1-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate (CID 129391483) is ethyl (3R,4aR,6S,8aR)-6-hydroxy-1-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl (3R,4aR,6S,8aR)-6-hydroxy-1-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate?
The canonical SMILES for ethyl (3R,4aR,6S,8aR)-6-hydroxy-1-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate is CCCN1C[C@H](C(=O)OCC)C[C@@H]2C[C@@H](O)CC[C@H]21.
What is the InChIKey of ethyl (3R,4aR,6S,8aR)-6-hydroxy-1-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate?
The InChIKey is LCLCOYIKADZHRP-YIYPIFLZSA-N. The full InChI is InChI=1S/C15H27NO3/c1-3-7-16-10-12(15(18)19-4-2)8-11-9-13(17)5-6-14(11)16/h11-14,17H,3-10H2,1-2H3/t11-,12-,13+,14-/m1/s1.
What are the key properties of ethyl (3R,4aR,6S,8aR)-6-hydroxy-1-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate?
ethyl (3R,4aR,6S,8aR)-6-hydroxy-1-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate has a molecular weight of 269.38 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4aR,6S,8aR)-6-hydroxy-1-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate is sourced from PubChem (CID 129391483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).