5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-methylbenzoic acid

C13H16N2O3 — CID 168659844

IUPAC5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-methylbenzoic acid
SMILESCc1ccc(N2CC(CN)CC2=O)cc1C(=O)O
InChIInChI=1S/C13H16N2O3/c1-8-2-3-10(5-11(8)13(17)18)15-7-9(6-14)4-12(15)16/h2-3,5,9H,4,6-7,14H2,1H3,(H,17,18)
InChIKeyAZVAYYZVCAAQRP-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.00
Rot. Bonds3

About 5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-methylbenzoic acid

5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-methylbenzoic acid (PubChem CID 168659844) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-methylbenzoic acid
PubChem CID168659844
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-methylbenzoic acid
SMILESCc1ccc(N2CC(CN)CC2=O)cc1C(=O)O
InChIInChI=1S/C13H16N2O3/c1-8-2-3-10(5-11(8)13(17)18)15-7-9(6-14)4-12(15)16/h2-3,5,9H,4,6-7,14H2,1H3,(H,17,18)
InChIKeyAZVAYYZVCAAQRP-UHFFFAOYSA-N
XLogP1.00
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]naphthalene-2-carboxylic acid
CID 168661200
1-(3-amino-4-methylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662678
2-hydroxy-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168671487
1-(1-acetyl-2,3-dihydroindol-6-yl)-4-(aminomethyl)pyrrolidin-2-one
CID 168659198
4-(aminomethyl)-1-(2-methyl-4-pyridinyl)pyrrolidin-2-one
CID 168660066
4-(aminomethyl)-1-(3-benzoylphenyl)pyrrolidin-2-one
CID 168661228
4-(aminomethyl)-1-(4-methyl-2-oxochromen-7-yl)pyrrolidin-2-one
CID 168659228
5-acetamido-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168659205
4-(aminomethyl)-1-(5-amino-2-methylphenyl)pyrrolidin-2-one
CID 168659847
N-[4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-methoxyphenyl]acetamide
CID 168659212
4-(aminomethyl)-1-(1-methylindol-5-yl)pyrrolidin-2-one
CID 168660089
5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2,4-difluorobenzoic acid
CID 168660568

Frequently Asked Questions

What is the IUPAC name of 5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-methylbenzoic acid?
The IUPAC name of 5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-methylbenzoic acid (CID 168659844) is 5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-methylbenzoic acid?
The canonical SMILES for 5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-methylbenzoic acid is Cc1ccc(N2CC(CN)CC2=O)cc1C(=O)O.
What is the InChIKey of 5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-methylbenzoic acid?
The InChIKey is AZVAYYZVCAAQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-8-2-3-10(5-11(8)13(17)18)15-7-9(6-14)4-12(15)16/h2-3,5,9H,4,6-7,14H2,1H3,(H,17,18).
What are the key properties of 5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-methylbenzoic acid?
5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-methylbenzoic acid has a molecular weight of 248.28 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-methylbenzoic acid is sourced from PubChem (CID 168659844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).