3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-2-carboxylic acid

C11H12BrN3O3 — CID 168661089

IUPAC3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-2-carboxylic acid
SMILESNCC1CC(=O)N(c2cc(Br)cnc2C(=O)O)C1
InChIInChI=1S/C11H12BrN3O3/c12-7-2-8(10(11(17)18)14-4-7)15-5-6(3-13)1-9(15)16/h2,4,6H,1,3,5,13H2,(H,17,18)
InChIKeyYVWIRVXKAUJLQK-UHFFFAOYSA-N
MW314.14 g/mol
LogP0.85
Rot. Bonds3

About 3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-2-carboxylic acid

3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-2-carboxylic acid (PubChem CID 168661089) has the molecular formula C11H12BrN3O3 and a molecular weight of 314.14 g/mol. Its IUPAC name is 3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-2-carboxylic acid
PubChem CID168661089
Molecular FormulaC11H12BrN3O3
Molecular Weight314.14 g/mol
Exact Mass313.01
IUPAC Name3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-2-carboxylic acid
SMILESNCC1CC(=O)N(c2cc(Br)cnc2C(=O)O)C1
InChIInChI=1S/C11H12BrN3O3/c12-7-2-8(10(11(17)18)14-4-7)15-5-6(3-13)1-9(15)16/h2,4,6H,1,3,5,13H2,(H,17,18)
InChIKeyYVWIRVXKAUJLQK-UHFFFAOYSA-N
XLogP0.85
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(aminomethyl)-1-(5-bromo-2-chloro-3-pyridinyl)pyrrolidin-2-one
CID 168661090
4-(aminomethyl)-1-(5-bromo-2-methyl-3-pyridinyl)pyrrolidin-2-one
CID 168659739
1-(2-amino-5-bromo-3-pyridinyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663950
methyl 5-bromo-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyridine-2-carboxylate
CID 168670004
6-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-bromopyridine-2-carboxylic acid
CID 168660752
1-(2-amino-5-bromo-3-pyridinyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505981
3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoic acid
CID 168660591
methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-2-carboxylate
CID 168666675
2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 168661425
5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2,4-difluorobenzoic acid
CID 168660568
methyl 5-bromo-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate
CID 168696387
[1-(5-bromo-3-hydroxy-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682336

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-2-carboxylic acid?
The IUPAC name of 3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-2-carboxylic acid (CID 168661089) is 3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-2-carboxylic acid.
What is the SMILES notation for 3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-2-carboxylic acid?
The canonical SMILES for 3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-2-carboxylic acid is NCC1CC(=O)N(c2cc(Br)cnc2C(=O)O)C1.
What is the InChIKey of 3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-2-carboxylic acid?
The InChIKey is YVWIRVXKAUJLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O3/c12-7-2-8(10(11(17)18)14-4-7)15-5-6(3-13)1-9(15)16/h2,4,6H,1,3,5,13H2,(H,17,18).
What are the key properties of 3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-2-carboxylic acid?
3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-2-carboxylic acid has a molecular weight of 314.14 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-2-carboxylic acid is sourced from PubChem (CID 168661089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).