1-(6-bromopyridine-3-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid

C14H17BrN2O3 — CID 106982519

IUPAC1-(6-bromopyridine-3-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCN(C(=O)c2ccc(Br)nc2)C1
InChIInChI=1S/C14H17BrN2O3/c1-9(2)14(13(19)20)5-6-17(8-14)12(18)10-3-4-11(15)16-7-10/h3-4,7,9H,5-6,8H2,1-2H3,(H,19,20)
InChIKeyXGKYVLVWPHIFTC-UHFFFAOYSA-N
MW341.21 g/mol
LogP2.42
Rot. Bonds3

About 1-(6-bromopyridine-3-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid

1-(6-bromopyridine-3-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 106982519) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 1-(6-bromopyridine-3-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(6-bromopyridine-3-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID106982519
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name1-(6-bromopyridine-3-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCN(C(=O)c2ccc(Br)nc2)C1
InChIInChI=1S/C14H17BrN2O3/c1-9(2)14(13(19)20)5-6-17(8-14)12(18)10-3-4-11(15)16-7-10/h3-4,7,9H,5-6,8H2,1-2H3,(H,19,20)
InChIKeyXGKYVLVWPHIFTC-UHFFFAOYSA-N
XLogP2.42
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-(6-bromopyridine-3-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-bromobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982637
1-(4-amino-3-bromobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106981601
1-(5,6-dichloropyridine-3-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982452
1-(4-methoxybenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982451
1-(4-amino-3-fluorobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106981522
(6-bromo-3-pyridinyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
CID 107300795
1-(2,3-dihydroxybenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982809
1-[2-(4-bromophenyl)acetyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982759
1-(2-ethylbenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982531
1-(6-bromopyridine-3-carbonyl)-2-methylpiperidine-2-carboxylic acid
CID 104595142
1-(3-methylthiophene-2-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982644
6-bromopyridine-3-carboxylic acid;(6-bromo-3-pyridinyl)-morpholin-4-ylmethanone
CID 160724807

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromopyridine-3-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(6-bromopyridine-3-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid (CID 106982519) is 1-(6-bromopyridine-3-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(6-bromopyridine-3-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(6-bromopyridine-3-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid is CC(C)C1(C(=O)O)CCN(C(=O)c2ccc(Br)nc2)C1.
What is the InChIKey of 1-(6-bromopyridine-3-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is XGKYVLVWPHIFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-9(2)14(13(19)20)5-6-17(8-14)12(18)10-3-4-11(15)16-7-10/h3-4,7,9H,5-6,8H2,1-2H3,(H,19,20).
What are the key properties of 1-(6-bromopyridine-3-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
1-(6-bromopyridine-3-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 341.21 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromopyridine-3-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106982519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).