methyl 4-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoate

C16H22N2O3 — CID 28654560

IUPACmethyl 4-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCCC(=O)N2CCCC2)cc1
InChIInChI=1S/C16H22N2O3/c1-21-16(20)14-6-4-13(5-7-14)12-17-9-8-15(19)18-10-2-3-11-18/h4-7,17H,2-3,8-12H2,1H3
InChIKeyFBZTYPLDXSHQBH-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.58
Rot. Bonds6

About methyl 4-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoate

methyl 4-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoate (PubChem CID 28654560) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl 4-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoate
PubChem CID28654560
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Namemethyl 4-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCCC(=O)N2CCCC2)cc1
InChIInChI=1S/C16H22N2O3/c1-21-16(20)14-6-4-13(5-7-14)12-17-9-8-15(19)18-10-2-3-11-18/h4-7,17H,2-3,8-12H2,1H3
InChIKeyFBZTYPLDXSHQBH-UHFFFAOYSA-N
XLogP1.58
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoate 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

methyl 4-[[(3-ethoxy-3-oxopropyl)amino]methyl]benzoate
CID 60649490
3-[(4-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 28654790
3-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoic acid
CID 103263214
4-[(4-methoxycarbonylphenyl)methylamino]butanoic acid
CID 60782858
5-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]furan-2-carboxylic acid
CID 63317125
2-fluoro-5-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzonitrile
CID 103758301
3-(benzylamino)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 91054439
6-[(4-methoxycarbonylphenyl)methylamino]hexanoic acid
CID 82364295
3-[(4-methylphenyl)methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 109014305
1-(azepan-1-yl)-3-(1,3-benzodioxol-5-ylmethylamino)propan-1-one
CID 109022764
methyl 3-[(3-oxo-3-piperidin-1-ylpropyl)amino]benzoate
CID 109013882
3-[(2-hydroxy-5-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 28654881

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoate (CID 28654560) is methyl 4-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoate is COC(=O)c1ccc(CNCCC(=O)N2CCCC2)cc1.
What is the InChIKey of methyl 4-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoate?
The InChIKey is FBZTYPLDXSHQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-21-16(20)14-6-4-13(5-7-14)12-17-9-8-15(19)18-10-2-3-11-18/h4-7,17H,2-3,8-12H2,1H3.
What are the key properties of methyl 4-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoate?
methyl 4-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoate has a molecular weight of 290.36 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoate is sourced from PubChem (CID 28654560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).