1-O-cyclohexyl 4-O-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenylbutanedioate;oxalic acid

C26H35NO8 — CID 3087453

IUPAC1-O-cyclohexyl 4-O-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenylbutanedioate;oxalic acid
SMILESCN1C2CCC1CC(OC(=O)CC(C(=O)OC1CCCCC1)c1ccccc1)C2.O=C(O)C(=O)O
InChIInChI=1S/C24H33NO4.C2H2O4/c1-25-18-12-13-19(25)15-21(14-18)28-23(26)16-22(17-8-4-2-5-9-17)24(27)29-20-10-6-3-7-11-20;3-1(4)2(5)6/h2,4-5,8-9,18-22H,3,6-7,10-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyUSMDTYNGRUSOQZ-UHFFFAOYSA-N
MW489.57 g/mol
LogP3.36
Rot. Bonds6

About 1-O-cyclohexyl 4-O-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenylbutanedioate;oxalic acid

1-O-cyclohexyl 4-O-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenylbutanedioate;oxalic acid (PubChem CID 3087453) has the molecular formula C26H35NO8 and a molecular weight of 489.57 g/mol. Its IUPAC name is 1-O-cyclohexyl 4-O-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenylbutanedioate;oxalic acid.

Molecular Properties

Compound Name1-O-cyclohexyl 4-O-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenylbutanedioate;oxalic acid
PubChem CID3087453
Molecular FormulaC26H35NO8
Molecular Weight489.57 g/mol
Exact Mass489.24
IUPAC Name1-O-cyclohexyl 4-O-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenylbutanedioate;oxalic acid
SMILESCN1C2CCC1CC(OC(=O)CC(C(=O)OC1CCCCC1)c1ccccc1)C2.O=C(O)C(=O)O
InChIInChI=1S/C24H33NO4.C2H2O4/c1-25-18-12-13-19(25)15-21(14-18)28-23(26)16-22(17-8-4-2-5-9-17)24(27)29-20-10-6-3-7-11-20;3-1(4)2(5)6/h2,4-5,8-9,18-22H,3,6-7,10-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyUSMDTYNGRUSOQZ-UHFFFAOYSA-N
XLogP3.36
TPSA130.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-O-cyclohexyl 4-O-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenylbutanedioate;oxalic acid with MolForge

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Related Compounds

[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 6931560
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
CID 70234124
[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 6334600
[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 10733247
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-4,4-difluoro-2-phenylbutanoate
CID 155040572
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;sulfurous acid
CID 67047641
bis([(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate);sulfuric acid
CID 131632429
[(1R,3R,6R)-9-methyl-9-azabicyclo[4.2.1]nonan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate
CID 98052117
[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] (2R)-3-acetyloxy-2-phenylpropanoate
CID 10688890
bis([(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate);sulfuric acid;dihydrate
CID 71463801
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate;sulfuric acid;hydrochloride
CID 70532334
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;sulfuric acid;hydrate
CID 23624044

Frequently Asked Questions

What is the IUPAC name of 1-O-cyclohexyl 4-O-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenylbutanedioate;oxalic acid?
The IUPAC name of 1-O-cyclohexyl 4-O-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenylbutanedioate;oxalic acid (CID 3087453) is 1-O-cyclohexyl 4-O-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenylbutanedioate;oxalic acid.
What is the SMILES notation for 1-O-cyclohexyl 4-O-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenylbutanedioate;oxalic acid?
The canonical SMILES for 1-O-cyclohexyl 4-O-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenylbutanedioate;oxalic acid is CN1C2CCC1CC(OC(=O)CC(C(=O)OC1CCCCC1)c1ccccc1)C2.O=C(O)C(=O)O.
What is the InChIKey of 1-O-cyclohexyl 4-O-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenylbutanedioate;oxalic acid?
The InChIKey is USMDTYNGRUSOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO4.C2H2O4/c1-25-18-12-13-19(25)15-21(14-18)28-23(26)16-22(17-8-4-2-5-9-17)24(27)29-20-10-6-3-7-11-20;3-1(4)2(5)6/h2,4-5,8-9,18-22H,3,6-7,10-16H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-O-cyclohexyl 4-O-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenylbutanedioate;oxalic acid?
1-O-cyclohexyl 4-O-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenylbutanedioate;oxalic acid has a molecular weight of 489.57 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-cyclohexyl 4-O-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenylbutanedioate;oxalic acid is sourced from PubChem (CID 3087453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).