4-[(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylmorpholine

C13H18BrN3O4S — CID 129416726

IUPAC4-[(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylmorpholine
SMILESO=S(=O)(N1CCOCC1)N1CC[C@@H](Oc2ncccc2Br)C1
InChIInChI=1S/C13H18BrN3O4S/c14-12-2-1-4-15-13(12)21-11-3-5-17(10-11)22(18,19)16-6-8-20-9-7-16/h1-2,4,11H,3,5-10H2/t11-/m1/s1
InChIKeyGRNGFLBREFWIIR-LLVKDONJSA-N
MW392.28 g/mol
LogP0.87
Rot. Bonds4

About 4-[(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylmorpholine

4-[(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylmorpholine (PubChem CID 129416726) has the molecular formula C13H18BrN3O4S and a molecular weight of 392.28 g/mol. Its IUPAC name is 4-[(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylmorpholine
PubChem CID129416726
Molecular FormulaC13H18BrN3O4S
Molecular Weight392.28 g/mol
Exact Mass391.02
IUPAC Name4-[(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylmorpholine
SMILESO=S(=O)(N1CCOCC1)N1CC[C@@H](Oc2ncccc2Br)C1
InChIInChI=1S/C13H18BrN3O4S/c14-12-2-1-4-15-13(12)21-11-3-5-17(10-11)22(18,19)16-6-8-20-9-7-16/h1-2,4,11H,3,5-10H2/t11-/m1/s1
InChIKeyGRNGFLBREFWIIR-LLVKDONJSA-N
XLogP0.87
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.28
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylmorpholine?
The IUPAC name of 4-[(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylmorpholine (CID 129416726) is 4-[(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylmorpholine.
What is the SMILES notation for 4-[(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylmorpholine?
The canonical SMILES for 4-[(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylmorpholine is O=S(=O)(N1CCOCC1)N1CC[C@@H](Oc2ncccc2Br)C1.
What is the InChIKey of 4-[(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylmorpholine?
The InChIKey is GRNGFLBREFWIIR-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18BrN3O4S/c14-12-2-1-4-15-13(12)21-11-3-5-17(10-11)22(18,19)16-6-8-20-9-7-16/h1-2,4,11H,3,5-10H2/t11-/m1/s1.
What are the key properties of 4-[(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylmorpholine?
4-[(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylmorpholine has a molecular weight of 392.28 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylmorpholine is sourced from PubChem (CID 129416726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).