1-[(3-bromo-4-pyridinyl)methyl]-2-methylpyrrolidine-2-carboxylic acid

C12H15BrN2O2 — CID 136555618

IUPAC1-[(3-bromo-4-pyridinyl)methyl]-2-methylpyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCN1Cc1ccncc1Br
InChIInChI=1S/C12H15BrN2O2/c1-12(11(16)17)4-2-6-15(12)8-9-3-5-14-7-10(9)13/h3,5,7H,2,4,6,8H2,1H3,(H,16,17)
InChIKeyPPKXQPZXPHOMFN-UHFFFAOYSA-N
MW299.17 g/mol
LogP2.28
Rot. Bonds3

About 1-[(3-bromo-4-pyridinyl)methyl]-2-methylpyrrolidine-2-carboxylic acid

1-[(3-bromo-4-pyridinyl)methyl]-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 136555618) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is 1-[(3-bromo-4-pyridinyl)methyl]-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromo-4-pyridinyl)methyl]-2-methylpyrrolidine-2-carboxylic acid
PubChem CID136555618
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC Name1-[(3-bromo-4-pyridinyl)methyl]-2-methylpyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCN1Cc1ccncc1Br
InChIInChI=1S/C12H15BrN2O2/c1-12(11(16)17)4-2-6-15(12)8-9-3-5-14-7-10(9)13/h3,5,7H,2,4,6,8H2,1H3,(H,16,17)
InChIKeyPPKXQPZXPHOMFN-UHFFFAOYSA-N
XLogP2.28
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-pyridinyl)methyl]-2-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(3-bromo-4-pyridinyl)methyl]-2-methylpyrrolidine-2-carboxylic acid (CID 136555618) is 1-[(3-bromo-4-pyridinyl)methyl]-2-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-bromo-4-pyridinyl)methyl]-2-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-bromo-4-pyridinyl)methyl]-2-methylpyrrolidine-2-carboxylic acid is CC1(C(=O)O)CCCN1Cc1ccncc1Br.
What is the InChIKey of 1-[(3-bromo-4-pyridinyl)methyl]-2-methylpyrrolidine-2-carboxylic acid?
The InChIKey is PPKXQPZXPHOMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2/c1-12(11(16)17)4-2-6-15(12)8-9-3-5-14-7-10(9)13/h3,5,7H,2,4,6,8H2,1H3,(H,16,17).
What are the key properties of 1-[(3-bromo-4-pyridinyl)methyl]-2-methylpyrrolidine-2-carboxylic acid?
1-[(3-bromo-4-pyridinyl)methyl]-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 299.17 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-pyridinyl)methyl]-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 136555618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).