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

C17H17BrN2O5S — CID 129417585

IUPACmethyl 4-[(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CC[C@@H](Oc3ncccc3Br)C2)cc1
InChIInChI=1S/C17H17BrN2O5S/c1-24-17(21)12-4-6-14(7-5-12)26(22,23)20-10-8-13(11-20)25-16-15(18)3-2-9-19-16/h2-7,9,13H,8,10-11H2,1H3/t13-/m1/s1
InChIKeyPXXFFMMPBZQZGL-CYBMUJFWSA-N
MW441.30 g/mol
LogP2.47
Rot. Bonds5

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

methyl 4-[(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzoate (PubChem CID 129417585) has the molecular formula C17H17BrN2O5S and a molecular weight of 441.30 g/mol. Its IUPAC name is methyl 4-[(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzoate
PubChem CID129417585
Molecular FormulaC17H17BrN2O5S
Molecular Weight441.30 g/mol
Exact Mass440.00
IUPAC Namemethyl 4-[(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CC[C@@H](Oc3ncccc3Br)C2)cc1
InChIInChI=1S/C17H17BrN2O5S/c1-24-17(21)12-4-6-14(7-5-12)26(22,23)20-10-8-13(11-20)25-16-15(18)3-2-9-19-16/h2-7,9,13H,8,10-11H2,1H3/t13-/m1/s1
InChIKeyPXXFFMMPBZQZGL-CYBMUJFWSA-N
XLogP2.47
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.30
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 4-[(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzoate (CID 129417585) is methyl 4-[(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 4-[(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 4-[(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzoate is COC(=O)c1ccc(S(=O)(=O)N2CC[C@@H](Oc3ncccc3Br)C2)cc1.
What is the InChIKey of methyl 4-[(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzoate?
The InChIKey is PXXFFMMPBZQZGL-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H17BrN2O5S/c1-24-17(21)12-4-6-14(7-5-12)26(22,23)20-10-8-13(11-20)25-16-15(18)3-2-9-19-16/h2-7,9,13H,8,10-11H2,1H3/t13-/m1/s1.
What are the key properties of methyl 4-[(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzoate?
methyl 4-[(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzoate has a molecular weight of 441.30 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 129417585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).