2-ethylbutyl 6-butyl-2-tert-butyl-6-fluoro-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylate

C24H44FNO2 — CID 168971412

IUPAC2-ethylbutyl 6-butyl-2-tert-butyl-6-fluoro-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylate
SMILESCCCCC1(F)CCC2CN(C(C)(C)C)C(C(=O)OCC(CC)CC)CC2C1
InChIInChI=1S/C24H44FNO2/c1-7-10-12-24(25)13-11-19-16-26(23(4,5)6)21(14-20(19)15-24)22(27)28-17-18(8-2)9-3/h18-21H,7-17H2,1-6H3
InChIKeyLGKDENINZLYLRP-UHFFFAOYSA-N
MW397.62 g/mol
LogP6.15
Rot. Bonds8

About 2-ethylbutyl 6-butyl-2-tert-butyl-6-fluoro-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylate

2-ethylbutyl 6-butyl-2-tert-butyl-6-fluoro-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylate (PubChem CID 168971412) has the molecular formula C24H44FNO2 and a molecular weight of 397.62 g/mol. Its IUPAC name is 2-ethylbutyl 6-butyl-2-tert-butyl-6-fluoro-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylate.

Molecular Properties

Compound Name2-ethylbutyl 6-butyl-2-tert-butyl-6-fluoro-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylate
PubChem CID168971412
Molecular FormulaC24H44FNO2
Molecular Weight397.62 g/mol
Exact Mass397.34
IUPAC Name2-ethylbutyl 6-butyl-2-tert-butyl-6-fluoro-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylate
SMILESCCCCC1(F)CCC2CN(C(C)(C)C)C(C(=O)OCC(CC)CC)CC2C1
InChIInChI=1S/C24H44FNO2/c1-7-10-12-24(25)13-11-19-16-26(23(4,5)6)21(14-20(19)15-24)22(27)28-17-18(8-2)9-3/h18-21H,7-17H2,1-6H3
InChIKeyLGKDENINZLYLRP-UHFFFAOYSA-N
XLogP6.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.62
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-ethylbutyl 6-butyl-2-tert-butyl-6-fluoro-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-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-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
CID 168971458
6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylic acid
CID 168971480
2-ethylhexyl 6-methylbicyclo[4.1.0]heptane-3-carboxylate
CID 143295957
3-O-(2-ethylbutyl) 2-O-methyl (3S,4aS,8aR)-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate;hydrochloride
CID 74223059
tris(2-ethylhexyl) cyclopentane-1,2,4-tricarboxylate
CID 174160323
2-O-tert-butyl 3-O-(2-ethylbutyl) (3S,4aR,6E,8aR)-6-[2-(2H-tetrazol-5-yl)ethylidene]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate
CID 162432824
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
1-O-(2-ethylhexyl) 4-O-propan-2-yl cyclohexane-1,4-dicarboxylate
CID 66984605
2-O-tert-butyl 3-O-(2-ethylbutyl) (3S,4aR,6R,8aR)-6-[2-[2-(acetyloxymethyl)tetrazol-5-yl]ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 168971654
trans-bis(2-ethylhexyl) (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate
CID 175056802
2-ethylhexyl 2-methylpiperidine-4-carboxylate
CID 106743792
2-ethylhexyl 4,7-dibutyl-4,7-diethyl-1,10-dioxo-2,9-dioxadispiro[4.0.46.45]tetradecane-12-carboxylate
CID 59030152

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl 6-butyl-2-tert-butyl-6-fluoro-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylate?
The IUPAC name of 2-ethylbutyl 6-butyl-2-tert-butyl-6-fluoro-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylate (CID 168971412) is 2-ethylbutyl 6-butyl-2-tert-butyl-6-fluoro-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylate.
What is the SMILES notation for 2-ethylbutyl 6-butyl-2-tert-butyl-6-fluoro-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylate?
The canonical SMILES for 2-ethylbutyl 6-butyl-2-tert-butyl-6-fluoro-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylate is CCCCC1(F)CCC2CN(C(C)(C)C)C(C(=O)OCC(CC)CC)CC2C1.
What is the InChIKey of 2-ethylbutyl 6-butyl-2-tert-butyl-6-fluoro-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylate?
The InChIKey is LGKDENINZLYLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44FNO2/c1-7-10-12-24(25)13-11-19-16-26(23(4,5)6)21(14-20(19)15-24)22(27)28-17-18(8-2)9-3/h18-21H,7-17H2,1-6H3.
What are the key properties of 2-ethylbutyl 6-butyl-2-tert-butyl-6-fluoro-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylate?
2-ethylbutyl 6-butyl-2-tert-butyl-6-fluoro-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylate has a molecular weight of 397.62 g/mol, XLogP of 6.15, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbutyl 6-butyl-2-tert-butyl-6-fluoro-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylate is sourced from PubChem (CID 168971412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).