methyl 2-[2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]benzoate

C15H23NO5 — CID 13040883

IUPACmethyl 2-[2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]benzoate
SMILESCOC(=O)c1ccccc1OCC(O)CNC(C)(C)CO
InChIInChI=1S/C15H23NO5/c1-15(2,10-17)16-8-11(18)9-21-13-7-5-4-6-12(13)14(19)20-3/h4-7,11,16-18H,8-10H2,1-3H3
InChIKeyCAMLEILJOJETEX-UHFFFAOYSA-N
MW297.35 g/mol
LogP0.57
Rot. Bonds8

About methyl 2-[2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]benzoate

methyl 2-[2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]benzoate (PubChem CID 13040883) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is methyl 2-[2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]benzoate
PubChem CID13040883
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Namemethyl 2-[2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]benzoate
SMILESCOC(=O)c1ccccc1OCC(O)CNC(C)(C)CO
InChIInChI=1S/C15H23NO5/c1-15(2,10-17)16-8-11(18)9-21-13-7-5-4-6-12(13)14(19)20-3/h4-7,11,16-18H,8-10H2,1-3H3
InChIKeyCAMLEILJOJETEX-UHFFFAOYSA-N
XLogP0.57
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]benzoate?
The IUPAC name of methyl 2-[2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]benzoate (CID 13040883) is methyl 2-[2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]benzoate.
What is the SMILES notation for methyl 2-[2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]benzoate?
The canonical SMILES for methyl 2-[2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]benzoate is COC(=O)c1ccccc1OCC(O)CNC(C)(C)CO.
What is the InChIKey of methyl 2-[2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]benzoate?
The InChIKey is CAMLEILJOJETEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO5/c1-15(2,10-17)16-8-11(18)9-21-13-7-5-4-6-12(13)14(19)20-3/h4-7,11,16-18H,8-10H2,1-3H3.
What are the key properties of methyl 2-[2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]benzoate?
methyl 2-[2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]benzoate has a molecular weight of 297.35 g/mol, XLogP of 0.57, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]benzoate is sourced from PubChem (CID 13040883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).