1-[(5-bromo-3-pyridinyl)methyl]-2-propylpyrrolidine-2-carboxylic acid

C14H19BrN2O2 — CID 106979027

IUPAC1-[(5-bromo-3-pyridinyl)methyl]-2-propylpyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1Cc1cncc(Br)c1
InChIInChI=1S/C14H19BrN2O2/c1-2-4-14(13(18)19)5-3-6-17(14)10-11-7-12(15)9-16-8-11/h7-9H,2-6,10H2,1H3,(H,18,19)
InChIKeyYERMBQHPQFBEFS-UHFFFAOYSA-N
MW327.22 g/mol
LogP3.06
Rot. Bonds5

About 1-[(5-bromo-3-pyridinyl)methyl]-2-propylpyrrolidine-2-carboxylic acid

1-[(5-bromo-3-pyridinyl)methyl]-2-propylpyrrolidine-2-carboxylic acid (PubChem CID 106979027) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 1-[(5-bromo-3-pyridinyl)methyl]-2-propylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromo-3-pyridinyl)methyl]-2-propylpyrrolidine-2-carboxylic acid
PubChem CID106979027
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name1-[(5-bromo-3-pyridinyl)methyl]-2-propylpyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1Cc1cncc(Br)c1
InChIInChI=1S/C14H19BrN2O2/c1-2-4-14(13(18)19)5-3-6-17(14)10-11-7-12(15)9-16-8-11/h7-9H,2-6,10H2,1H3,(H,18,19)
InChIKeyYERMBQHPQFBEFS-UHFFFAOYSA-N
XLogP3.06
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-bromo-3-pyridinyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 104800382
1-[(3-ethylimidazol-4-yl)methyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106978686
1-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106979151
1-(3,5-dibromobenzoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 107971738
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106979077
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106978676
1-[(6-methoxy-2-pyridinyl)methyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106979080
1-benzyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83070927
1-[(5-methyl-3-pyridinyl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid
CID 107586030
1-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106978887
1-[(3-bromo-4-fluorophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83080284
1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106978863

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-3-pyridinyl)methyl]-2-propylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(5-bromo-3-pyridinyl)methyl]-2-propylpyrrolidine-2-carboxylic acid (CID 106979027) is 1-[(5-bromo-3-pyridinyl)methyl]-2-propylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(5-bromo-3-pyridinyl)methyl]-2-propylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(5-bromo-3-pyridinyl)methyl]-2-propylpyrrolidine-2-carboxylic acid is CCCC1(C(=O)O)CCCN1Cc1cncc(Br)c1.
What is the InChIKey of 1-[(5-bromo-3-pyridinyl)methyl]-2-propylpyrrolidine-2-carboxylic acid?
The InChIKey is YERMBQHPQFBEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-2-4-14(13(18)19)5-3-6-17(14)10-11-7-12(15)9-16-8-11/h7-9H,2-6,10H2,1H3,(H,18,19).
What are the key properties of 1-[(5-bromo-3-pyridinyl)methyl]-2-propylpyrrolidine-2-carboxylic acid?
1-[(5-bromo-3-pyridinyl)methyl]-2-propylpyrrolidine-2-carboxylic acid has a molecular weight of 327.22 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-3-pyridinyl)methyl]-2-propylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 106979027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).