(2S)-1-[2-[2-(3-fluorophenyl)sulfanyl-4-piperidin-1-ylphenoxy]ethyl]pyrrolidine-2-carboxylic acid;hydrochloride

C24H30ClFN2O3S — CID 69007640

About (2S)-1-[2-[2-(3-fluorophenyl)sulfanyl-4-piperidin-1-ylphenoxy]ethyl]pyrrolidine-2-carboxylic acid;hydrochloride

(2S)-1-[2-[2-(3-fluorophenyl)sulfanyl-4-piperidin-1-ylphenoxy]ethyl]pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 69007640) has the molecular formula C24H30ClFN2O3S and a molecular weight of 481.03 g/mol. Its IUPAC name is (2S)-1-[2-[2-(3-fluorophenyl)sulfanyl-4-piperidin-1-ylphenoxy]ethyl]pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: (2S)-1-[2-[2-(3-fluorophenyl)sulfanyl-4-piperidin-1-ylphenoxy]ethyl]pyrrolidine-2-carboxylic acid;hydrochloride
• PubChem CID: 69007640
• Molecular Formula: C24H30ClFN2O3S
• Molecular Weight: 481.03 g/mol
• Exact Mass: 480.16
• IUPAC Name: (2S)-1-[2-[2-(3-fluorophenyl)sulfanyl-4-piperidin-1-ylphenoxy]ethyl]pyrrolidine-2-carboxylic acid;hydrochloride
• SMILES: Cl.O=C(O)[C@@H]1CCCN1CCOc1ccc(N2CCCCC2)cc1Sc1cccc(F)c1
• InChI: InChI=1S/C24H29FN2O3S.ClH/c25-18-6-4-7-20(16-18)31-23-17-19(26-11-2-1-3-12-26)9-10-22(23)30-15-14-27-13-5-8-21(27)24(28)29;/h4,6-7,9-10,16-17,21H,1-3,5,8,11-15H2,(H,28,29);1H/t21-;/m0./s1
• InChIKey: ALOQMSIRIIMGMB-BOXHHOBZSA-N
• XLogP: 5.32
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.03
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[2-(3-fluorophenyl)sulfanyl-4-piperidin-1-ylphenoxy]ethyl]pyrrolidine-2-carboxylic acid;hydrochloride?

The IUPAC name of (2S)-1-[2-[2-(3-fluorophenyl)sulfanyl-4-piperidin-1-ylphenoxy]ethyl]pyrrolidine-2-carboxylic acid;hydrochloride (CID 69007640) is (2S)-1-[2-[2-(3-fluorophenyl)sulfanyl-4-piperidin-1-ylphenoxy]ethyl]pyrrolidine-2-carboxylic acid;hydrochloride.

What is the SMILES notation for (2S)-1-[2-[2-(3-fluorophenyl)sulfanyl-4-piperidin-1-ylphenoxy]ethyl]pyrrolidine-2-carboxylic acid;hydrochloride?

The canonical SMILES for (2S)-1-[2-[2-(3-fluorophenyl)sulfanyl-4-piperidin-1-ylphenoxy]ethyl]pyrrolidine-2-carboxylic acid;hydrochloride is Cl.O=C(O)[C@@H]1CCCN1CCOc1ccc(N2CCCCC2)cc1Sc1cccc(F)c1.

What is the InChIKey of (2S)-1-[2-[2-(3-fluorophenyl)sulfanyl-4-piperidin-1-ylphenoxy]ethyl]pyrrolidine-2-carboxylic acid;hydrochloride?

The InChIKey is ALOQMSIRIIMGMB-BOXHHOBZSA-N. The full InChI is InChI=1S/C24H29FN2O3S.ClH/c25-18-6-4-7-20(16-18)31-23-17-19(26-11-2-1-3-12-26)9-10-22(23)30-15-14-27-13-5-8-21(27)24(28)29;/h4,6-7,9-10,16-17,21H,1-3,5,8,11-15H2,(H,28,29);1H/t21-;/m0./s1.

What are the key properties of (2S)-1-[2-[2-(3-fluorophenyl)sulfanyl-4-piperidin-1-ylphenoxy]ethyl]pyrrolidine-2-carboxylic acid;hydrochloride?

(2S)-1-[2-[2-(3-fluorophenyl)sulfanyl-4-piperidin-1-ylphenoxy]ethyl]pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 481.03 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[2-(3-fluorophenyl)sulfanyl-4-piperidin-1-ylphenoxy]ethyl]pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 69007640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).