4-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]benzoic acid

C13H16N2O3 — CID 106252963

IUPAC4-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]benzoic acid
SMILESCN1CCC(NCc2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C13H16N2O3/c1-15-7-6-11(12(15)16)14-8-9-2-4-10(5-3-9)13(17)18/h2-5,11,14H,6-8H2,1H3,(H,17,18)
InChIKeyCKFXSRZSHDTHNB-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.71
Rot. Bonds4

About 4-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]benzoic acid

4-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]benzoic acid (PubChem CID 106252963) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 4-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]benzoic acid
PubChem CID106252963
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name4-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]benzoic acid
SMILESCN1CCC(NCc2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C13H16N2O3/c1-15-7-6-11(12(15)16)14-8-9-2-4-10(5-3-9)13(17)18/h2-5,11,14H,6-8H2,1H3,(H,17,18)
InChIKeyCKFXSRZSHDTHNB-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

4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]benzoic acid
CID 106257103
2-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]benzoic acid
CID 106257588
4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 106258149
4-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzoic acid
CID 55049267
3-(1H-indol-6-ylmethylamino)-1-methylpyrrolidin-2-one
CID 106252596
2-methoxy-4-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]benzonitrile
CID 106257106
2-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]pyridine-3-carboxylic acid
CID 114198904
1-methyl-3-[(1-propan-2-ylpyrazol-4-yl)methylamino]pyrrolidin-2-one
CID 113239717
3-methyl-4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]benzoic acid
CID 114165050
4-[[(4-cyclopropylcyclohexyl)amino]methyl]benzoic acid
CID 22501789
3-[(2-cyclopropylphenyl)methylamino]-1-methylpyrrolidin-2-one
CID 103739369
methyl 2-hydroxy-2-methyl-3-[(1-methyl-2-oxopyrrolidin-3-yl)amino]propanoate
CID 106256600

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]benzoic acid (CID 106252963) is 4-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]benzoic acid is CN1CCC(NCc2ccc(C(=O)O)cc2)C1=O.
What is the InChIKey of 4-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]benzoic acid?
The InChIKey is CKFXSRZSHDTHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-15-7-6-11(12(15)16)14-8-9-2-4-10(5-3-9)13(17)18/h2-5,11,14H,6-8H2,1H3,(H,17,18).
What are the key properties of 4-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]benzoic acid?
4-[[(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 4-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 106252963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).