[3-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-oxo-2-phenylpropyl] oct-3-enoate

C25H35NO4 — CID 174059046

IUPAC[3-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-oxo-2-phenylpropyl] oct-3-enoate
SMILESCCCCC=CCC(=O)OCC(C(=O)OC1C[C@H]2CC[C@@H](C1)N2C)c1ccccc1
InChIInChI=1S/C25H35NO4/c1-3-4-5-6-10-13-24(27)29-18-23(19-11-8-7-9-12-19)25(28)30-22-16-20-14-15-21(17-22)26(20)2/h6-12,20-23H,3-5,13-18H2,1-2H3/t20-,21+,22?,23?
InChIKeyBBDFAVBEXGAFLI-OIRDZHBESA-N
MW413.56 g/mol
LogP4.62
Rot. Bonds10

About [3-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-oxo-2-phenylpropyl] oct-3-enoate

[3-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-oxo-2-phenylpropyl] oct-3-enoate (PubChem CID 174059046) has the molecular formula C25H35NO4 and a molecular weight of 413.56 g/mol. Its IUPAC name is [3-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-oxo-2-phenylpropyl] oct-3-enoate.

Molecular Properties

Compound Name[3-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-oxo-2-phenylpropyl] oct-3-enoate
PubChem CID174059046
Molecular FormulaC25H35NO4
Molecular Weight413.56 g/mol
Exact Mass413.26
IUPAC Name[3-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-oxo-2-phenylpropyl] oct-3-enoate
SMILESCCCCC=CCC(=O)OCC(C(=O)OC1C[C@H]2CC[C@@H](C1)N2C)c1ccccc1
InChIInChI=1S/C25H35NO4/c1-3-4-5-6-10-13-24(27)29-18-23(19-11-8-7-9-12-19)25(28)30-22-16-20-14-15-21(17-22)26(20)2/h6-12,20-23H,3-5,13-18H2,1-2H3/t20-,21+,22?,23?
InChIKeyBBDFAVBEXGAFLI-OIRDZHBESA-N
XLogP4.62
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-oxo-2-phenylpropyl] oct-3-enoate with MolForge

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Launch Full Analysis

Related Compounds

8-methyl-8-azabicyclo[3.2.1]octane;3-[(E)-octadec-11-enoyl]oxy-2-phenylpropanoic acid
CID 168994946
[(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
[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 6931560
[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] (2R)-3-acetyloxy-2-phenylpropanoate
CID 10688890
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-4,4-difluoro-2-phenylbutanoate
CID 155040572
3-hexadecanoyloxy-2-phenylpropanoic acid;8-methyl-8-azabicyclo[3.2.1]octane
CID 168994934
3-decanoyloxy-2-phenylpropanoic acid;8-methyl-8-azabicyclo[3.2.1]octane
CID 168994981
bis([(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate);sulfuric acid
CID 131632429
bicyclo[3.2.1]octane;methanamine;3-[(Z)-octadec-9-enoyl]oxy-2-phenylpropanoic acid
CID 168995015
[(1R,3R,6R)-9-methyl-9-azabicyclo[4.2.1]nonan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate
CID 98052117
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate;sulfuric acid;hydrochloride
CID 70532334

Frequently Asked Questions

What is the IUPAC name of [3-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-oxo-2-phenylpropyl] oct-3-enoate?
The IUPAC name of [3-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-oxo-2-phenylpropyl] oct-3-enoate (CID 174059046) is [3-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-oxo-2-phenylpropyl] oct-3-enoate.
What is the SMILES notation for [3-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-oxo-2-phenylpropyl] oct-3-enoate?
The canonical SMILES for [3-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-oxo-2-phenylpropyl] oct-3-enoate is CCCCC=CCC(=O)OCC(C(=O)OC1C[C@H]2CC[C@@H](C1)N2C)c1ccccc1.
What is the InChIKey of [3-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-oxo-2-phenylpropyl] oct-3-enoate?
The InChIKey is BBDFAVBEXGAFLI-OIRDZHBESA-N. The full InChI is InChI=1S/C25H35NO4/c1-3-4-5-6-10-13-24(27)29-18-23(19-11-8-7-9-12-19)25(28)30-22-16-20-14-15-21(17-22)26(20)2/h6-12,20-23H,3-5,13-18H2,1-2H3/t20-,21+,22?,23?.
What are the key properties of [3-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-oxo-2-phenylpropyl] oct-3-enoate?
[3-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-oxo-2-phenylpropyl] oct-3-enoate has a molecular weight of 413.56 g/mol, XLogP of 4.62, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-oxo-2-phenylpropyl] oct-3-enoate is sourced from PubChem (CID 174059046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).