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

C13H16N2O3 — CID 55161131

IUPAC3-methyl-4-[(2-oxopiperidin-3-yl)amino]benzoic acid
SMILESCc1cc(C(=O)O)ccc1NC1CCCNC1=O
InChIInChI=1S/C13H16N2O3/c1-8-7-9(13(17)18)4-5-10(8)15-11-3-2-6-14-12(11)16/h4-5,7,11,15H,2-3,6H2,1H3,(H,14,16)(H,17,18)
InChIKeyPQBNXMWJSUSSBZ-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.38
Rot. Bonds3

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

3-methyl-4-[(2-oxopiperidin-3-yl)amino]benzoic acid (PubChem CID 55161131) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-methyl-4-[(2-oxopiperidin-3-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[(2-oxopiperidin-3-yl)amino]benzoic acid
PubChem CID55161131
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name3-methyl-4-[(2-oxopiperidin-3-yl)amino]benzoic acid
SMILESCc1cc(C(=O)O)ccc1NC1CCCNC1=O
InChIInChI=1S/C13H16N2O3/c1-8-7-9(13(17)18)4-5-10(8)15-11-3-2-6-14-12(11)16/h4-5,7,11,15H,2-3,6H2,1H3,(H,14,16)(H,17,18)
InChIKeyPQBNXMWJSUSSBZ-UHFFFAOYSA-N
XLogP1.38
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(3S)-2-oxopiperidin-3-yl]carbamoyl]benzoic acid
CID 94349391
3-methyl-4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]benzoic acid
CID 114165050
3-fluoro-4-[(2-oxopiperidin-3-yl)carbamoylamino]benzoic acid
CID 63188170
N-methyl-3-nitro-4-[(2-oxopiperidin-3-yl)amino]benzamide
CID 78983634
N-[2-methyl-4-[[(3R)-2-oxoazepan-3-yl]amino]phenyl]acetamide
CID 25344003
4-methyl-2-[(2-oxopiperidin-3-yl)amino]benzonitrile
CID 62309022
3-(4-amino-2-bromo-5-methylanilino)piperidin-2-one
CID 114048233
3-methyl-4-(piperidin-4-ylmethylamino)benzoic acid
CID 79707293
4-[(4-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-3-methylbenzoic acid
CID 43736148
3-methyl-N-(2-oxoazepan-3-yl)-4-(2-oxoimidazolidin-1-yl)benzamide
CID 71937894
3-[(2-oxopiperidin-3-yl)sulfamoyl]benzoic acid
CID 62091993
3-methyl-4-[(1-methylpyrrolidin-3-yl)amino]benzoic acid
CID 62711351

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(2-oxopiperidin-3-yl)amino]benzoic acid?
The IUPAC name of 3-methyl-4-[(2-oxopiperidin-3-yl)amino]benzoic acid (CID 55161131) is 3-methyl-4-[(2-oxopiperidin-3-yl)amino]benzoic acid.
What is the SMILES notation for 3-methyl-4-[(2-oxopiperidin-3-yl)amino]benzoic acid?
The canonical SMILES for 3-methyl-4-[(2-oxopiperidin-3-yl)amino]benzoic acid is Cc1cc(C(=O)O)ccc1NC1CCCNC1=O.
What is the InChIKey of 3-methyl-4-[(2-oxopiperidin-3-yl)amino]benzoic acid?
The InChIKey is PQBNXMWJSUSSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-8-7-9(13(17)18)4-5-10(8)15-11-3-2-6-14-12(11)16/h4-5,7,11,15H,2-3,6H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 3-methyl-4-[(2-oxopiperidin-3-yl)amino]benzoic acid?
3-methyl-4-[(2-oxopiperidin-3-yl)amino]benzoic acid has a molecular weight of 248.28 g/mol, XLogP of 1.38, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(2-oxopiperidin-3-yl)amino]benzoic acid is sourced from PubChem (CID 55161131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).