methyl (1R,5S)-8-methyl-3-(3,4,5-trimethoxybenzoyl)oxy-8-azabicyclo[3.2.1]octane-3-carboxylate

C20H27NO7 — CID 983186

IUPACmethyl (1R,5S)-8-methyl-3-(3,4,5-trimethoxybenzoyl)oxy-8-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCOC(=O)C1(OC(=O)c2cc(OC)c(OC)c(OC)c2)C[C@H]2CC[C@@H](C1)N2C
InChIInChI=1S/C20H27NO7/c1-21-13-6-7-14(21)11-20(10-13,19(23)27-5)28-18(22)12-8-15(24-2)17(26-4)16(9-12)25-3/h8-9,13-14H,6-7,10-11H2,1-5H3/t13-,14+,20?
InChIKeyDBZDBAGWFQBBTF-RAKKMVLPSA-N
MW393.44 g/mol
LogP2.04
Rot. Bonds6

About methyl (1R,5S)-8-methyl-3-(3,4,5-trimethoxybenzoyl)oxy-8-azabicyclo[3.2.1]octane-3-carboxylate

methyl (1R,5S)-8-methyl-3-(3,4,5-trimethoxybenzoyl)oxy-8-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 983186) has the molecular formula C20H27NO7 and a molecular weight of 393.44 g/mol. Its IUPAC name is methyl (1R,5S)-8-methyl-3-(3,4,5-trimethoxybenzoyl)oxy-8-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-8-methyl-3-(3,4,5-trimethoxybenzoyl)oxy-8-azabicyclo[3.2.1]octane-3-carboxylate
PubChem CID983186
Molecular FormulaC20H27NO7
Molecular Weight393.44 g/mol
Exact Mass393.18
IUPAC Namemethyl (1R,5S)-8-methyl-3-(3,4,5-trimethoxybenzoyl)oxy-8-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCOC(=O)C1(OC(=O)c2cc(OC)c(OC)c(OC)c2)C[C@H]2CC[C@@H](C1)N2C
InChIInChI=1S/C20H27NO7/c1-21-13-6-7-14(21)11-20(10-13,19(23)27-5)28-18(22)12-8-15(24-2)17(26-4)16(9-12)25-3/h8-9,13-14H,6-7,10-11H2,1-5H3/t13-,14+,20?
InChIKeyDBZDBAGWFQBBTF-RAKKMVLPSA-N
XLogP2.04
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (1R,5S)-8-methyl-3-(3,4,5-trimethoxybenzoyl)oxy-8-azabicyclo[3.2.1]octane-3-carboxylate with MolForge

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Related Compounds

(1R,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 90704167
(1-tert-butylazetidin-3-yl) 3,4,5-trimethoxybenzoate;hydrochloride
CID 154769621
(4-cyclopropylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 110708525
trans-(3R,5R)-1-hydroxy-3,4,5-tris[(3,4,5-trimethoxybenzoyl)oxy]cyclohexane-1-carboxylic acid
CID 172869856
[(5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate
CID 154722896
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 73188470
(1-methylpiperidin-1-ium-4-yl) 3,4,5-trimethoxybenzoate chloride
CID 44662663
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-hydroxy-3-methoxybenzoate
CID 933171
[(2R)-1-amino-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 2572150
methyl (1S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 70100630
[3,5-bis[(3,4,5-trimethoxybenzoyl)oxy]phenyl] 3,4,5-trimethoxybenzoate
CID 67989294
1-(4-methylpiperidin-1-yl)-2-(3,4,5-trimethoxyanilino)ethanone
CID 108993787

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-8-methyl-3-(3,4,5-trimethoxybenzoyl)oxy-8-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of methyl (1R,5S)-8-methyl-3-(3,4,5-trimethoxybenzoyl)oxy-8-azabicyclo[3.2.1]octane-3-carboxylate (CID 983186) is methyl (1R,5S)-8-methyl-3-(3,4,5-trimethoxybenzoyl)oxy-8-azabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for methyl (1R,5S)-8-methyl-3-(3,4,5-trimethoxybenzoyl)oxy-8-azabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for methyl (1R,5S)-8-methyl-3-(3,4,5-trimethoxybenzoyl)oxy-8-azabicyclo[3.2.1]octane-3-carboxylate is COC(=O)C1(OC(=O)c2cc(OC)c(OC)c(OC)c2)C[C@H]2CC[C@@H](C1)N2C.
What is the InChIKey of methyl (1R,5S)-8-methyl-3-(3,4,5-trimethoxybenzoyl)oxy-8-azabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is DBZDBAGWFQBBTF-RAKKMVLPSA-N. The full InChI is InChI=1S/C20H27NO7/c1-21-13-6-7-14(21)11-20(10-13,19(23)27-5)28-18(22)12-8-15(24-2)17(26-4)16(9-12)25-3/h8-9,13-14H,6-7,10-11H2,1-5H3/t13-,14+,20?.
What are the key properties of methyl (1R,5S)-8-methyl-3-(3,4,5-trimethoxybenzoyl)oxy-8-azabicyclo[3.2.1]octane-3-carboxylate?
methyl (1R,5S)-8-methyl-3-(3,4,5-trimethoxybenzoyl)oxy-8-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-8-methyl-3-(3,4,5-trimethoxybenzoyl)oxy-8-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 983186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).