[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate

C20H23NO5 — CID 7228651

IUPAC[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)COC(=O)c2cc(O)c3ccccc3c2O)C1
InChIInChI=1S/C20H23NO5/c1-12-7-13(2)10-21(9-12)18(23)11-26-20(25)16-8-17(22)14-5-3-4-6-15(14)19(16)24/h3-6,8,12-13,22,24H,7,9-11H2,1-2H3/t12-,13-/m1/s1
InChIKeyMFMYLIBNRBLXMS-CHWSQXEVSA-N
MW357.41 g/mol
LogP2.91
Rot. Bonds3

About [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate

[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate (PubChem CID 7228651) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
PubChem CID7228651
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)COC(=O)c2cc(O)c3ccccc3c2O)C1
InChIInChI=1S/C20H23NO5/c1-12-7-13(2)10-21(9-12)18(23)11-26-20(25)16-8-17(22)14-5-3-4-6-15(14)19(16)24/h3-6,8,12-13,22,24H,7,9-11H2,1-2H3/t12-,13-/m1/s1
InChIKeyMFMYLIBNRBLXMS-CHWSQXEVSA-N
XLogP2.91
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[2-(1,4-dihydroxynaphthalene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate
CID 7228482
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228522
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 7366007
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-hydroxy-5-iodobenzoate
CID 23824756
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-benzoylbenzoate
CID 7470676
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 4693287
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,5-dimethylbenzoate
CID 2434179
[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,5-dimethylbenzoate
CID 2434178
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 7780545
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 7780546
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149290
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 2429703

Frequently Asked Questions

What is the IUPAC name of [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The IUPAC name of [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate (CID 7228651) is [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate.
What is the SMILES notation for [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The canonical SMILES for [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate is C[C@@H]1C[C@@H](C)CN(C(=O)COC(=O)c2cc(O)c3ccccc3c2O)C1.
What is the InChIKey of [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The InChIKey is MFMYLIBNRBLXMS-CHWSQXEVSA-N. The full InChI is InChI=1S/C20H23NO5/c1-12-7-13(2)10-21(9-12)18(23)11-26-20(25)16-8-17(22)14-5-3-4-6-15(14)19(16)24/h3-6,8,12-13,22,24H,7,9-11H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate has a molecular weight of 357.41 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 7228651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).