1-[(2-hydroxy-4-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid

C14H19NO4 — CID 65065652

IUPAC1-[(2-hydroxy-4-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(CN2CC(C)C(C(=O)O)C2)c(O)c1
InChIInChI=1S/C14H19NO4/c1-9-6-15(8-12(9)14(17)18)7-10-3-4-11(19-2)5-13(10)16/h3-5,9,12,16H,6-8H2,1-2H3,(H,17,18)
InChIKeyRIPVOJHARDIUEV-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.55
Rot. Bonds4

About 1-[(2-hydroxy-4-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid

1-[(2-hydroxy-4-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 65065652) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 1-[(2-hydroxy-4-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-hydroxy-4-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID65065652
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name1-[(2-hydroxy-4-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(CN2CC(C)C(C(=O)O)C2)c(O)c1
InChIInChI=1S/C14H19NO4/c1-9-6-15(8-12(9)14(17)18)7-10-3-4-11(19-2)5-13(10)16/h3-5,9,12,16H,6-8H2,1-2H3,(H,17,18)
InChIKeyRIPVOJHARDIUEV-UHFFFAOYSA-N
XLogP1.55
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 114086257
(3R)-1-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 103882000
2-[(4-benzylpiperazin-1-yl)methyl]-5-methoxyphenol
CID 783532
1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-ol
CID 2845869
2-[(3-aminopyrrolidin-1-yl)methyl]-5-methoxyphenol
CID 62067190
(3S,4S)-1-[(2-bromo-5-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 114086279
5-methoxy-2-[(2,2,6-trimethylmorpholin-4-yl)methyl]phenol
CID 82978872
3-amino-1-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107321335
(3S,4S)-4-methyl-1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 122120797
5-methoxy-2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol
CID 82979792
5-methoxy-2-[(3-propylpyrrolidin-1-yl)methyl]phenol
CID 112548941
4-methyl-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 65065655

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxy-4-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2-hydroxy-4-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid (CID 65065652) is 1-[(2-hydroxy-4-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-hydroxy-4-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-hydroxy-4-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid is COc1ccc(CN2CC(C)C(C(=O)O)C2)c(O)c1.
What is the InChIKey of 1-[(2-hydroxy-4-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is RIPVOJHARDIUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-9-6-15(8-12(9)14(17)18)7-10-3-4-11(19-2)5-13(10)16/h3-5,9,12,16H,6-8H2,1-2H3,(H,17,18).
What are the key properties of 1-[(2-hydroxy-4-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid?
1-[(2-hydroxy-4-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 265.31 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxy-4-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65065652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).