3-[[(5-methyl-2-oxo-1-phenylpyrrolidin-3-yl)amino]methyl]benzoic acid

C19H20N2O3 — CID 122031658

IUPAC3-[[(5-methyl-2-oxo-1-phenylpyrrolidin-3-yl)amino]methyl]benzoic acid
SMILESCC1CC(NCc2cccc(C(=O)O)c2)C(=O)N1c1ccccc1
InChIInChI=1S/C19H20N2O3/c1-13-10-17(18(22)21(13)16-8-3-2-4-9-16)20-12-14-6-5-7-15(11-14)19(23)24/h2-9,11,13,17,20H,10,12H2,1H3,(H,23,24)
InChIKeySTVPIGZCNUUENU-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.67
Rot. Bonds5

About 3-[[(5-methyl-2-oxo-1-phenylpyrrolidin-3-yl)amino]methyl]benzoic acid

3-[[(5-methyl-2-oxo-1-phenylpyrrolidin-3-yl)amino]methyl]benzoic acid (PubChem CID 122031658) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 3-[[(5-methyl-2-oxo-1-phenylpyrrolidin-3-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(5-methyl-2-oxo-1-phenylpyrrolidin-3-yl)amino]methyl]benzoic acid
PubChem CID122031658
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name3-[[(5-methyl-2-oxo-1-phenylpyrrolidin-3-yl)amino]methyl]benzoic acid
SMILESCC1CC(NCc2cccc(C(=O)O)c2)C(=O)N1c1ccccc1
InChIInChI=1S/C19H20N2O3/c1-13-10-17(18(22)21(13)16-8-3-2-4-9-16)20-12-14-6-5-7-15(11-14)19(23)24/h2-9,11,13,17,20H,10,12H2,1H3,(H,23,24)
InChIKeySTVPIGZCNUUENU-UHFFFAOYSA-N
XLogP2.67
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[(5-methyl-2-oxo-1-phenylpyrrolidin-3-yl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[(5-methyl-2-oxo-1-phenylpyrrolidin-3-yl)amino]methyl]benzoic acid (CID 122031658) is 3-[[(5-methyl-2-oxo-1-phenylpyrrolidin-3-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(5-methyl-2-oxo-1-phenylpyrrolidin-3-yl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(5-methyl-2-oxo-1-phenylpyrrolidin-3-yl)amino]methyl]benzoic acid is CC1CC(NCc2cccc(C(=O)O)c2)C(=O)N1c1ccccc1.
What is the InChIKey of 3-[[(5-methyl-2-oxo-1-phenylpyrrolidin-3-yl)amino]methyl]benzoic acid?
The InChIKey is STVPIGZCNUUENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-13-10-17(18(22)21(13)16-8-3-2-4-9-16)20-12-14-6-5-7-15(11-14)19(23)24/h2-9,11,13,17,20H,10,12H2,1H3,(H,23,24).
What are the key properties of 3-[[(5-methyl-2-oxo-1-phenylpyrrolidin-3-yl)amino]methyl]benzoic acid?
3-[[(5-methyl-2-oxo-1-phenylpyrrolidin-3-yl)amino]methyl]benzoic acid has a molecular weight of 324.38 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-methyl-2-oxo-1-phenylpyrrolidin-3-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 122031658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).