[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate

C24H35NO6 — CID 7776572

IUPAC[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
SMILESCOc1cc(CCC(=O)OCC(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)cc(OC)c1OC
InChIInChI=1S/C24H35NO6/c1-23(2)11-17-12-24(3,14-23)15-25(17)20(26)13-31-21(27)8-7-16-9-18(28-4)22(30-6)19(10-16)29-5/h9-10,17H,7-8,11-15H2,1-6H3/t17-,24-/m1/s1
InChIKeyJUFKDBAKGBSMTB-MZNJEOGPSA-N
MW433.55 g/mol
LogP3.62
Rot. Bonds8

About [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate

[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate (PubChem CID 7776572) has the molecular formula C24H35NO6 and a molecular weight of 433.55 g/mol. Its IUPAC name is [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
PubChem CID7776572
Molecular FormulaC24H35NO6
Molecular Weight433.55 g/mol
Exact Mass433.25
IUPAC Name[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
SMILESCOc1cc(CCC(=O)OCC(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)cc(OC)c1OC
InChIInChI=1S/C24H35NO6/c1-23(2)11-17-12-24(3,14-23)15-25(17)20(26)13-31-21(27)8-7-16-9-18(28-4)22(30-6)19(10-16)29-5/h9-10,17H,7-8,11-15H2,1-6H3/t17-,24-/m1/s1
InChIKeyJUFKDBAKGBSMTB-MZNJEOGPSA-N
XLogP3.62
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate with MolForge

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Related Compounds

[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-(4-bromophenyl)acetate
CID 7825859
1,3,3-trimethyl-N-(3,4,5-trimethoxyphenyl)-6-azabicyclo[3.2.1]octane-6-carboxamide
CID 108866714
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 7776579
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-(4-bromophenoxy)acetate
CID 5102666
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 23736823
[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-[(3-methoxybenzoyl)amino]acetate
CID 7899306
2-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]oxy-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 50930515
2-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]oxy-1-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 98124322
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-hydroxybenzoate
CID 2369744
ethyl 1-[2-[3-(3,4,5-trimethoxyphenyl)propanoyloxy]acetyl]piperidine-4-carboxylate
CID 18272515
[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 2125940
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 2997873

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate?
The IUPAC name of [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate (CID 7776572) is [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate.
What is the SMILES notation for [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate?
The canonical SMILES for [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate is COc1cc(CCC(=O)OCC(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)cc(OC)c1OC.
What is the InChIKey of [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate?
The InChIKey is JUFKDBAKGBSMTB-MZNJEOGPSA-N. The full InChI is InChI=1S/C24H35NO6/c1-23(2)11-17-12-24(3,14-23)15-25(17)20(26)13-31-21(27)8-7-16-9-18(28-4)22(30-6)19(10-16)29-5/h9-10,17H,7-8,11-15H2,1-6H3/t17-,24-/m1/s1.
What are the key properties of [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate?
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate has a molecular weight of 433.55 g/mol, XLogP of 3.62, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate is sourced from PubChem (CID 7776572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).