1-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride

C15H17BrClN3O3 — CID 119909094

About 1-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride

1-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 119909094) has the molecular formula C15H17BrClN3O3 and a molecular weight of 402.68 g/mol. Its IUPAC name is 1-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 1-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
• PubChem CID: 119909094
• Molecular Formula: C15H17BrClN3O3
• Molecular Weight: 402.68 g/mol
• Exact Mass: 401.01
• IUPAC Name: 1-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
• SMILES: Cl.O=C(O)C1CCCN1Cc1nc(Cc2cccc(Br)c2)no1
• InChI: InChI=1S/C15H16BrN3O3.ClH/c16-11-4-1-3-10(7-11)8-13-17-14(22-18-13)9-19-6-2-5-12(19)15(20)21;/h1,3-4,7,12H,2,5-6,8-9H2,(H,20,21);1H
• InChIKey: UDFDBWHRKNMWOH-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 79.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.68
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride?

The IUPAC name of 1-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride (CID 119909094) is 1-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride.

What is the SMILES notation for 1-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride?

The canonical SMILES for 1-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride is Cl.O=C(O)C1CCCN1Cc1nc(Cc2cccc(Br)c2)no1.

What is the InChIKey of 1-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride?

The InChIKey is UDFDBWHRKNMWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O3.ClH/c16-11-4-1-3-10(7-11)8-13-17-14(22-18-13)9-19-6-2-5-12(19)15(20)21;/h1,3-4,7,12H,2,5-6,8-9H2,(H,20,21);1H.

What are the key properties of 1-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride?

1-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 402.68 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 119909094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).