ethyl (1S,4aR,8aR)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate

C18H24FNO3 — CID 7177214

IUPACethyl (1S,4aR,8aR)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate
SMILESCCOC(=O)N1CC[C@]2(O)CCCC[C@@H]2[C@H]1c1ccc(F)cc1
InChIInChI=1S/C18H24FNO3/c1-2-23-17(21)20-12-11-18(22)10-4-3-5-15(18)16(20)13-6-8-14(19)9-7-13/h6-9,15-16,22H,2-5,10-12H2,1H3/t15-,16-,18-/m1/s1
InChIKeyXUCBUVYVYSGRRX-JFIYKMOQSA-N
MW321.39 g/mol
LogP3.65
Rot. Bonds2

About ethyl (1S,4aR,8aR)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate

ethyl (1S,4aR,8aR)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate (PubChem CID 7177214) has the molecular formula C18H24FNO3 and a molecular weight of 321.39 g/mol. Its IUPAC name is ethyl (1S,4aR,8aR)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4aR,8aR)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate
PubChem CID7177214
Molecular FormulaC18H24FNO3
Molecular Weight321.39 g/mol
Exact Mass321.17
IUPAC Nameethyl (1S,4aR,8aR)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate
SMILESCCOC(=O)N1CC[C@]2(O)CCCC[C@@H]2[C@H]1c1ccc(F)cc1
InChIInChI=1S/C18H24FNO3/c1-2-23-17(21)20-12-11-18(22)10-4-3-5-15(18)16(20)13-6-8-14(19)9-7-13/h6-9,15-16,22H,2-5,10-12H2,1H3/t15-,16-,18-/m1/s1
InChIKeyXUCBUVYVYSGRRX-JFIYKMOQSA-N
XLogP3.65
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (1R,4aR,8aS)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate
CID 11888580
ethyl 1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate
CID 3293337
methyl (1R,4aR,8aR)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate
CID 6570275
[(1S,4aS,8aR)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(3-fluorophenyl)methanone
CID 7524363
[(1S,4aR,8aR)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(3-fluorophenyl)methanone
CID 7524360
2-[1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-propylacetamide
CID 4584998
1-[(1R,4aS,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]butan-1-one
CID 11875023
1-[1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]butan-1-one
CID 5132170
(E)-1-[(1R,4aR,8aS)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 40907188
1-[(1S,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]ethanone
CID 5338445
methyl (1R,4aR,8aR)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate
CID 907723
2-[(1R,4aR,8aS)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-phenylacetamide
CID 100890434

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4aR,8aR)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate?
The IUPAC name of ethyl (1S,4aR,8aR)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate (CID 7177214) is ethyl (1S,4aR,8aR)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate.
What is the SMILES notation for ethyl (1S,4aR,8aR)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate?
The canonical SMILES for ethyl (1S,4aR,8aR)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate is CCOC(=O)N1CC[C@]2(O)CCCC[C@@H]2[C@H]1c1ccc(F)cc1.
What is the InChIKey of ethyl (1S,4aR,8aR)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate?
The InChIKey is XUCBUVYVYSGRRX-JFIYKMOQSA-N. The full InChI is InChI=1S/C18H24FNO3/c1-2-23-17(21)20-12-11-18(22)10-4-3-5-15(18)16(20)13-6-8-14(19)9-7-13/h6-9,15-16,22H,2-5,10-12H2,1H3/t15-,16-,18-/m1/s1.
What are the key properties of ethyl (1S,4aR,8aR)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate?
ethyl (1S,4aR,8aR)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate has a molecular weight of 321.39 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4aR,8aR)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate is sourced from PubChem (CID 7177214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).