1-[(3R)-1-[(3-chloro-4-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-2,5-dihydropyrrole

C15H18ClFN2O2S — CID 98242193

IUPAC1-[(3R)-1-[(3-chloro-4-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-2,5-dihydropyrrole
SMILESO=S(=O)(Cc1ccc(F)c(Cl)c1)N1CC[C@@H](N2CC=CC2)C1
InChIInChI=1S/C15H18ClFN2O2S/c16-14-9-12(3-4-15(14)17)11-22(20,21)19-8-5-13(10-19)18-6-1-2-7-18/h1-4,9,13H,5-8,10-11H2/t13-/m1/s1
InChIKeyCHZVNVZKIGWGSS-CYBMUJFWSA-N
MW344.84 g/mol
LogP2.26
Rot. Bonds4

About 1-[(3R)-1-[(3-chloro-4-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-2,5-dihydropyrrole

1-[(3R)-1-[(3-chloro-4-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-2,5-dihydropyrrole (PubChem CID 98242193) has the molecular formula C15H18ClFN2O2S and a molecular weight of 344.84 g/mol. Its IUPAC name is 1-[(3R)-1-[(3-chloro-4-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-2,5-dihydropyrrole.

Molecular Properties

Compound Name1-[(3R)-1-[(3-chloro-4-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-2,5-dihydropyrrole
PubChem CID98242193
Molecular FormulaC15H18ClFN2O2S
Molecular Weight344.84 g/mol
Exact Mass344.08
IUPAC Name1-[(3R)-1-[(3-chloro-4-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-2,5-dihydropyrrole
SMILESO=S(=O)(Cc1ccc(F)c(Cl)c1)N1CC[C@@H](N2CC=CC2)C1
InChIInChI=1S/C15H18ClFN2O2S/c16-14-9-12(3-4-15(14)17)11-22(20,21)19-8-5-13(10-19)18-6-1-2-7-18/h1-4,9,13H,5-8,10-11H2/t13-/m1/s1
InChIKeyCHZVNVZKIGWGSS-CYBMUJFWSA-N
XLogP2.26
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.84
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[(3-chloro-4-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-2,5-dihydropyrrole?
The IUPAC name of 1-[(3R)-1-[(3-chloro-4-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-2,5-dihydropyrrole (CID 98242193) is 1-[(3R)-1-[(3-chloro-4-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-2,5-dihydropyrrole.
What is the SMILES notation for 1-[(3R)-1-[(3-chloro-4-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-2,5-dihydropyrrole?
The canonical SMILES for 1-[(3R)-1-[(3-chloro-4-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-2,5-dihydropyrrole is O=S(=O)(Cc1ccc(F)c(Cl)c1)N1CC[C@@H](N2CC=CC2)C1.
What is the InChIKey of 1-[(3R)-1-[(3-chloro-4-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-2,5-dihydropyrrole?
The InChIKey is CHZVNVZKIGWGSS-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H18ClFN2O2S/c16-14-9-12(3-4-15(14)17)11-22(20,21)19-8-5-13(10-19)18-6-1-2-7-18/h1-4,9,13H,5-8,10-11H2/t13-/m1/s1.
What are the key properties of 1-[(3R)-1-[(3-chloro-4-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-2,5-dihydropyrrole?
1-[(3R)-1-[(3-chloro-4-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-2,5-dihydropyrrole has a molecular weight of 344.84 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[(3-chloro-4-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-2,5-dihydropyrrole is sourced from PubChem (CID 98242193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).