2-ethylbutyl 6-butyl-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate

C20H36FNO2 — CID 168971458

IUPAC2-ethylbutyl 6-butyl-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
SMILESCCCCC1(F)CCC2CNC(C(=O)OCC(CC)CC)CC2C1
InChIInChI=1S/C20H36FNO2/c1-4-7-9-20(21)10-8-16-13-22-18(11-17(16)12-20)19(23)24-14-15(5-2)6-3/h15-18,22H,4-14H2,1-3H3
InChIKeyGKHDKBWANKAKBL-UHFFFAOYSA-N
MW341.51 g/mol
LogP4.64
Rot. Bonds8

About 2-ethylbutyl 6-butyl-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate

2-ethylbutyl 6-butyl-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate (PubChem CID 168971458) has the molecular formula C20H36FNO2 and a molecular weight of 341.51 g/mol. Its IUPAC name is 2-ethylbutyl 6-butyl-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Name2-ethylbutyl 6-butyl-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
PubChem CID168971458
Molecular FormulaC20H36FNO2
Molecular Weight341.51 g/mol
Exact Mass341.27
IUPAC Name2-ethylbutyl 6-butyl-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
SMILESCCCCC1(F)CCC2CNC(C(=O)OCC(CC)CC)CC2C1
InChIInChI=1S/C20H36FNO2/c1-4-7-9-20(21)10-8-16-13-22-18(11-17(16)12-20)19(23)24-14-15(5-2)6-3/h15-18,22H,4-14H2,1-3H3
InChIKeyGKHDKBWANKAKBL-UHFFFAOYSA-N
XLogP4.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.51
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-ethylbutyl 6-butyl-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethylbutyl 6-butyl-2-tert-butyl-6-fluoro-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylate
CID 168971412
acetylene;pentan-3-yl (6S)-6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
CID 168971573
ethyl (3S,4aS,6S,8aR)-6-fluoro-6-[2-(2H-tetrazol-5-yl)ethyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
CID 162432852
benzyl (6S)-6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
CID 162432845
benzyl (3S,4aS,6S,8aR)-6-fluoro-6-[2-(2H-tetrazol-5-yl)ethyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
CID 168745610
2-ethylhexyl 6-methylbicyclo[4.1.0]heptane-3-carboxylate
CID 143295957
(2S)-4-butyl-4-fluoropyrrolidine-2-carboxamide
CID 153177317
butyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate
CID 63843699
2-ethylhexyl 2-methylpiperidine-4-carboxylate
CID 106743792
ethyl (4aR,6S,8aR)-6-[[(2S)-2-ethoxycarbonyl-4,4-difluoropyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate
CID 59063626
(3-ethoxycarbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl)methylphosphonic acid
CID 14877989
pentyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate
CID 63842504

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl 6-butyl-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of 2-ethylbutyl 6-butyl-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate (CID 168971458) is 2-ethylbutyl 6-butyl-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for 2-ethylbutyl 6-butyl-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for 2-ethylbutyl 6-butyl-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate is CCCCC1(F)CCC2CNC(C(=O)OCC(CC)CC)CC2C1.
What is the InChIKey of 2-ethylbutyl 6-butyl-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate?
The InChIKey is GKHDKBWANKAKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36FNO2/c1-4-7-9-20(21)10-8-16-13-22-18(11-17(16)12-20)19(23)24-14-15(5-2)6-3/h15-18,22H,4-14H2,1-3H3.
What are the key properties of 2-ethylbutyl 6-butyl-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate?
2-ethylbutyl 6-butyl-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate has a molecular weight of 341.51 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbutyl 6-butyl-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 168971458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).