4-[[(1-benzyl-3-hydroxypyrrolidin-3-yl)methylamino]methyl]benzoic acid

C20H24N2O3 — CID 122031602

IUPAC4-[[(1-benzyl-3-hydroxypyrrolidin-3-yl)methylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCC2(O)CCN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C20H24N2O3/c23-19(24)18-8-6-16(7-9-18)12-21-14-20(25)10-11-22(15-20)13-17-4-2-1-3-5-17/h1-9,21,25H,10-15H2,(H,23,24)
InChIKeyHJGGDMRKXYNCDQ-UHFFFAOYSA-N
MW340.42 g/mol
LogP2.11
Rot. Bonds7

About 4-[[(1-benzyl-3-hydroxypyrrolidin-3-yl)methylamino]methyl]benzoic acid

4-[[(1-benzyl-3-hydroxypyrrolidin-3-yl)methylamino]methyl]benzoic acid (PubChem CID 122031602) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is 4-[[(1-benzyl-3-hydroxypyrrolidin-3-yl)methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(1-benzyl-3-hydroxypyrrolidin-3-yl)methylamino]methyl]benzoic acid
PubChem CID122031602
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name4-[[(1-benzyl-3-hydroxypyrrolidin-3-yl)methylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCC2(O)CCN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C20H24N2O3/c23-19(24)18-8-6-16(7-9-18)12-21-14-20(25)10-11-22(15-20)13-17-4-2-1-3-5-17/h1-9,21,25H,10-15H2,(H,23,24)
InChIKeyHJGGDMRKXYNCDQ-UHFFFAOYSA-N
XLogP2.11
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[(1-benzyl-3-hydroxypyrrolidin-3-yl)methylamino]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-3-(methylaminomethyl)pyrrolidin-3-ol;dihydrochloride
CID 19382170
4-[(1R)-1-[(1-benzyl-3-hydroxypyrrolidine-3-carbonyl)amino]ethyl]benzoic acid
CID 166297213
4-[[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 122034615
2-(1-benzyl-4-hydroxypiperidin-4-yl)-1-phenylethanone;hydrobromide
CID 67119844
4-(aminomethyl)-1-benzylpiperidin-4-ol;hydrochloride
CID 122236517
4-[[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]methyl]benzoic acid
CID 56758982
3-(1-benzyl-4-hydroxypiperidin-4-yl)propanoic acid
CID 66322768
(3S)-1,3-dibenzylpyrrolidine-3-carboxylic acid
CID 34180361
1-[(benzylamino)methyl]cycloheptan-1-ol
CID 60710694
1-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl]-3-[furan-3-yl(phenyl)methyl]urea
CID 167874326
4-[1-(1-benzyl-4-hydroxypiperidin-4-yl)ethyl]benzoic acid
CID 68967376
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-benzyl-3-hydroxypyrrolidin-3-yl)methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(1-benzyl-3-hydroxypyrrolidin-3-yl)methylamino]methyl]benzoic acid (CID 122031602) is 4-[[(1-benzyl-3-hydroxypyrrolidin-3-yl)methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(1-benzyl-3-hydroxypyrrolidin-3-yl)methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(1-benzyl-3-hydroxypyrrolidin-3-yl)methylamino]methyl]benzoic acid is O=C(O)c1ccc(CNCC2(O)CCN(Cc3ccccc3)C2)cc1.
What is the InChIKey of 4-[[(1-benzyl-3-hydroxypyrrolidin-3-yl)methylamino]methyl]benzoic acid?
The InChIKey is HJGGDMRKXYNCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c23-19(24)18-8-6-16(7-9-18)12-21-14-20(25)10-11-22(15-20)13-17-4-2-1-3-5-17/h1-9,21,25H,10-15H2,(H,23,24).
What are the key properties of 4-[[(1-benzyl-3-hydroxypyrrolidin-3-yl)methylamino]methyl]benzoic acid?
4-[[(1-benzyl-3-hydroxypyrrolidin-3-yl)methylamino]methyl]benzoic acid has a molecular weight of 340.42 g/mol, XLogP of 2.11, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-benzyl-3-hydroxypyrrolidin-3-yl)methylamino]methyl]benzoic acid is sourced from PubChem (CID 122031602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).