2-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]benzoic acid

C13H16N2O3 — CID 106257588

IUPAC2-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]benzoic acid
SMILESCN1CCC(NCc2ccccc2C(=O)O)C1=O
InChIInChI=1S/C13H16N2O3/c1-15-7-6-11(12(15)16)14-8-9-4-2-3-5-10(9)13(17)18/h2-5,11,14H,6-8H2,1H3,(H,17,18)
InChIKeyNBPAFBWCYIYEHM-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.71
Rot. Bonds4

About 2-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]benzoic acid

2-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]benzoic acid (PubChem CID 106257588) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]benzoic acid
PubChem CID106257588
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name2-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]benzoic acid
SMILESCN1CCC(NCc2ccccc2C(=O)O)C1=O
InChIInChI=1S/C13H16N2O3/c1-15-7-6-11(12(15)16)14-8-9-4-2-3-5-10(9)13(17)18/h2-5,11,14H,6-8H2,1H3,(H,17,18)
InChIKeyNBPAFBWCYIYEHM-UHFFFAOYSA-N
XLogP0.71
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-cyclopropylphenyl)methylamino]-1-methylpyrrolidin-2-one
CID 103739369
3-[(2-aminophenyl)methylamino]-1-methylpyrrolidin-2-one
CID 106252839
2-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]pyridine-3-carboxylic acid
CID 114198904
2-fluoro-N'-hydroxy-3-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]benzenecarboximidamide
CID 106256785
4-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]benzoic acid
CID 106252963
1-methyl-3-[(5-phenyl-1H-pyrazol-4-yl)methylamino]pyrrolidin-2-one
CID 106253521
2-[[[3,5-bis[(2-carboxyphenyl)methylamino]cyclohexyl]amino]methyl]benzoic acid
CID 102081252
2-[[[(3R)-2,6-dioxopiperidin-3-yl]amino]methyl]benzoic acid;hydrobromide
CID 162326588
2-[[[(3S)-2,6-dioxopiperidin-3-yl]amino]methyl]benzoic acid;hydrobromide
CID 162326587
2-[(cyclohexylamino)methyl]benzoic acid
CID 17156908
2-[methyl-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]amino]benzoic acid
CID 106258157
2-[(cyclohexylamino)methyl]benzoic acid;hydrochloride
CID 17156907

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]benzoic acid?
The IUPAC name of 2-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]benzoic acid (CID 106257588) is 2-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 2-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]benzoic acid?
The canonical SMILES for 2-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]benzoic acid is CN1CCC(NCc2ccccc2C(=O)O)C1=O.
What is the InChIKey of 2-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]benzoic acid?
The InChIKey is NBPAFBWCYIYEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-15-7-6-11(12(15)16)14-8-9-4-2-3-5-10(9)13(17)18/h2-5,11,14H,6-8H2,1H3,(H,17,18).
What are the key properties of 2-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]benzoic acid?
2-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]benzoic acid has a molecular weight of 248.28 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 106257588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).