methyl 2-acetyloxy-4-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzoate

C18H20N2O6 — CID 18784874

IUPACmethyl 2-acetyloxy-4-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2c(CO)cnc(C)c2O)cc1OC(C)=O
InChIInChI=1S/C18H20N2O6/c1-10-17(23)15(12(9-21)7-19-10)8-20-13-4-5-14(18(24)25-3)16(6-13)26-11(2)22/h4-7,20-21,23H,8-9H2,1-3H3
InChIKeyXGXSNUHULLGUAV-UHFFFAOYSA-N
MW360.37 g/mol
LogP1.91
Rot. Bonds6

About methyl 2-acetyloxy-4-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzoate

methyl 2-acetyloxy-4-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzoate (PubChem CID 18784874) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is methyl 2-acetyloxy-4-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-acetyloxy-4-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzoate
PubChem CID18784874
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Namemethyl 2-acetyloxy-4-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2c(CO)cnc(C)c2O)cc1OC(C)=O
InChIInChI=1S/C18H20N2O6/c1-10-17(23)15(12(9-21)7-19-10)8-20-13-4-5-14(18(24)25-3)16(6-13)26-11(2)22/h4-7,20-21,23H,8-9H2,1-3H3
InChIKeyXGXSNUHULLGUAV-UHFFFAOYSA-N
XLogP1.91
TPSA117.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-acetyloxy-4-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzoate with MolForge

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Related Compounds

5-(hydroxymethyl)-2-methyl-4-[(3-methylanilino)methyl]pyridin-3-ol
CID 20914681
4-[(3-chloro-4-fluoroanilino)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 20914661
5-(hydroxymethyl)-4-[(methoxyamino)methyl]-2-methylpyridin-3-ol
CID 116686483
4-[(3,5-dichloro-4-fluoroanilino)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 107572749
(E)-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 134201776
4-[[(2-ethoxy-2-methylpropyl)amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 114941187
2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-2-methylpropanamide
CID 116686347
N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-2-methylpropanamide;3-methylbutan-2-one
CID 158855996
4-[(2,5-dichloroanilino)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 116686208
methyl 2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-3-methylbutanoate
CID 116686269
4-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methoxymethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol;hydrochloride
CID 171380537
methyl 5-[(4-fluoroanilino)methyl]-3-hydroxy-4-(hydroxymethyl)pyridine-2-carboxylate
CID 58360341

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyloxy-4-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzoate?
The IUPAC name of methyl 2-acetyloxy-4-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzoate (CID 18784874) is methyl 2-acetyloxy-4-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzoate.
What is the SMILES notation for methyl 2-acetyloxy-4-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzoate?
The canonical SMILES for methyl 2-acetyloxy-4-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzoate is COC(=O)c1ccc(NCc2c(CO)cnc(C)c2O)cc1OC(C)=O.
What is the InChIKey of methyl 2-acetyloxy-4-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzoate?
The InChIKey is XGXSNUHULLGUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6/c1-10-17(23)15(12(9-21)7-19-10)8-20-13-4-5-14(18(24)25-3)16(6-13)26-11(2)22/h4-7,20-21,23H,8-9H2,1-3H3.
What are the key properties of methyl 2-acetyloxy-4-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzoate?
methyl 2-acetyloxy-4-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzoate has a molecular weight of 360.37 g/mol, XLogP of 1.91, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyloxy-4-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzoate is sourced from PubChem (CID 18784874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).