[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2,4-dihydroxybenzoate

C19H25NO5 — CID 4845736

IUPAC[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2,4-dihydroxybenzoate
SMILESCC1(C)CC2CC(C)(CN2C(=O)COC(=O)c2ccc(O)cc2O)C1
InChIInChI=1S/C19H25NO5/c1-18(2)7-12-8-19(3,10-18)11-20(12)16(23)9-25-17(24)14-5-4-13(21)6-15(14)22/h4-6,12,21-22H,7-11H2,1-3H3
InChIKeyZOUMRSATBFNCJM-UHFFFAOYSA-N
MW347.41 g/mol
LogP2.68
Rot. Bonds3

About [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2,4-dihydroxybenzoate

[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2,4-dihydroxybenzoate (PubChem CID 4845736) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2,4-dihydroxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2,4-dihydroxybenzoate
PubChem CID4845736
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2,4-dihydroxybenzoate
SMILESCC1(C)CC2CC(C)(CN2C(=O)COC(=O)c2ccc(O)cc2O)C1
InChIInChI=1S/C19H25NO5/c1-18(2)7-12-8-19(3,10-18)11-20(12)16(23)9-25-17(24)14-5-4-13(21)6-15(14)22/h4-6,12,21-22H,7-11H2,1-3H3
InChIKeyZOUMRSATBFNCJM-UHFFFAOYSA-N
XLogP2.68
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2,4-dihydroxybenzoate with MolForge

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Related Compounds

Ethyl 4-[2-(2,4-dihydroxybenzoyl)oxyacetyl]piperazine-1-carboxylate
CID 2457356
[2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2,4-dihydroxybenzoate
CID 2647994
benzyl (2R)-1-(2,4-dihydroxybenzoyl)pyrrolidine-2-carboxylate
CID 44589963
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 4-hydroxybenzoate
CID 5015747
(2-Oxo-2-pyrrolidin-1-ylethyl) 2-hydroxy-3-methylbenzoate
CID 2371526
[2-(Azepan-1-yl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2418293
[2-(Cycloheptylamino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 4803824
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 2-hydroxybenzoate
CID 5192370
[2-Oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 3-hydroxybenzoate
CID 16304941
[2-(Dicyclohexylamino)-2-oxoethyl] 4-hydroxybenzoate
CID 2387851
[2-(Dicyclohexylamino)-2-oxoethyl] 2-hydroxybenzoate
CID 2424311
[2-[4-[2-(2,4-Dihydroxybenzoyl)oxyacetyl]piperazin-1-yl]-2-oxoethyl] 2,4-dihydroxybenzoate
CID 24687847

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2,4-dihydroxybenzoate?
The IUPAC name of [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2,4-dihydroxybenzoate (CID 4845736) is [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2,4-dihydroxybenzoate.
What is the SMILES notation for [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2,4-dihydroxybenzoate?
The canonical SMILES for [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2,4-dihydroxybenzoate is CC1(C)CC2CC(C)(CN2C(=O)COC(=O)c2ccc(O)cc2O)C1.
What is the InChIKey of [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2,4-dihydroxybenzoate?
The InChIKey is ZOUMRSATBFNCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5/c1-18(2)7-12-8-19(3,10-18)11-20(12)16(23)9-25-17(24)14-5-4-13(21)6-15(14)22/h4-6,12,21-22H,7-11H2,1-3H3.
What are the key properties of [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2,4-dihydroxybenzoate?
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2,4-dihydroxybenzoate has a molecular weight of 347.41 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2,4-dihydroxybenzoate is sourced from PubChem (CID 4845736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).