3-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoic acid

C15H20N2O3 — CID 103263214

IUPAC3-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNCCC(=O)N2CCCC2)c1
InChIInChI=1S/C15H20N2O3/c18-14(17-8-1-2-9-17)6-7-16-11-12-4-3-5-13(10-12)15(19)20/h3-5,10,16H,1-2,6-9,11H2,(H,19,20)
InChIKeyPOCXWAOLMIBLBC-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.49
Rot. Bonds6

About 3-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoic acid

3-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoic acid (PubChem CID 103263214) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoic acid
PubChem CID103263214
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name3-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNCCC(=O)N2CCCC2)c1
InChIInChI=1S/C15H20N2O3/c18-14(17-8-1-2-9-17)6-7-16-11-12-4-3-5-13(10-12)15(19)20/h3-5,10,16H,1-2,6-9,11H2,(H,19,20)
InChIKeyPOCXWAOLMIBLBC-UHFFFAOYSA-N
XLogP1.49
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

12-(benzylamino)-1-pyrrolidin-1-yldodecan-1-one
CID 146255651
3-[(but-3-ynylamino)methyl]benzoic acid
CID 103251109
3-[[[3-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid
CID 122030822
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
methyl 4-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoate
CID 28654560
1-(azepan-1-yl)-3-(1,3-benzodioxol-5-ylmethylamino)propan-1-one
CID 109022764
3-[[2-(azepan-1-yl)-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 94804343
1-(azepan-1-yl)-3-(3-phenylpropylamino)propan-1-one
CID 109030919
3-(benzylamino)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 109018934
3-[(2,2-difluoro-2-phenylethyl)amino]-1-pyrrolidin-1-ylpropan-1-one
CID 116789287
3-[2-(3-chlorophenyl)ethylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 109013303

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoic acid (CID 103263214) is 3-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoic acid is O=C(O)c1cccc(CNCCC(=O)N2CCCC2)c1.
What is the InChIKey of 3-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoic acid?
The InChIKey is POCXWAOLMIBLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c18-14(17-8-1-2-9-17)6-7-16-11-12-4-3-5-13(10-12)15(19)20/h3-5,10,16H,1-2,6-9,11H2,(H,19,20).
What are the key properties of 3-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoic acid?
3-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoic acid has a molecular weight of 276.34 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoic acid is sourced from PubChem (CID 103263214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).