methyl 4-hydroxy-2-methoxy-5-(2-methylpyrrolidin-2-yl)benzoate

C14H19NO4 — CID 117417258

IUPACmethyl 4-hydroxy-2-methoxy-5-(2-methylpyrrolidin-2-yl)benzoate
SMILESCOC(=O)c1cc(C2(C)CCCN2)c(O)cc1OC
InChIInChI=1S/C14H19NO4/c1-14(5-4-6-15-14)10-7-9(13(17)19-3)12(18-2)8-11(10)16/h7-8,15-16H,4-6H2,1-3H3
InChIKeyDDUSESJOHWATDP-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.79
Rot. Bonds3

About methyl 4-hydroxy-2-methoxy-5-(2-methylpyrrolidin-2-yl)benzoate

methyl 4-hydroxy-2-methoxy-5-(2-methylpyrrolidin-2-yl)benzoate (PubChem CID 117417258) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is methyl 4-hydroxy-2-methoxy-5-(2-methylpyrrolidin-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-hydroxy-2-methoxy-5-(2-methylpyrrolidin-2-yl)benzoate
PubChem CID117417258
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Namemethyl 4-hydroxy-2-methoxy-5-(2-methylpyrrolidin-2-yl)benzoate
SMILESCOC(=O)c1cc(C2(C)CCCN2)c(O)cc1OC
InChIInChI=1S/C14H19NO4/c1-14(5-4-6-15-14)10-7-9(13(17)19-3)12(18-2)8-11(10)16/h7-8,15-16H,4-6H2,1-3H3
InChIKeyDDUSESJOHWATDP-UHFFFAOYSA-N
XLogP1.79
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-2-methoxy-5-(2-methylpyrrolidin-2-yl)benzoate?
The IUPAC name of methyl 4-hydroxy-2-methoxy-5-(2-methylpyrrolidin-2-yl)benzoate (CID 117417258) is methyl 4-hydroxy-2-methoxy-5-(2-methylpyrrolidin-2-yl)benzoate.
What is the SMILES notation for methyl 4-hydroxy-2-methoxy-5-(2-methylpyrrolidin-2-yl)benzoate?
The canonical SMILES for methyl 4-hydroxy-2-methoxy-5-(2-methylpyrrolidin-2-yl)benzoate is COC(=O)c1cc(C2(C)CCCN2)c(O)cc1OC.
What is the InChIKey of methyl 4-hydroxy-2-methoxy-5-(2-methylpyrrolidin-2-yl)benzoate?
The InChIKey is DDUSESJOHWATDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-14(5-4-6-15-14)10-7-9(13(17)19-3)12(18-2)8-11(10)16/h7-8,15-16H,4-6H2,1-3H3.
What are the key properties of methyl 4-hydroxy-2-methoxy-5-(2-methylpyrrolidin-2-yl)benzoate?
methyl 4-hydroxy-2-methoxy-5-(2-methylpyrrolidin-2-yl)benzoate has a molecular weight of 265.31 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-2-methoxy-5-(2-methylpyrrolidin-2-yl)benzoate is sourced from PubChem (CID 117417258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).