3-[(3-bromo-2-pyridinyl)sulfanyl]pyrrolidine-1-carboxylic acid

C10H11BrN2O2S — CID 90314969

IUPAC3-[(3-bromo-2-pyridinyl)sulfanyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Sc2ncccc2Br)C1
InChIInChI=1S/C10H11BrN2O2S/c11-8-2-1-4-12-9(8)16-7-3-5-13(6-7)10(14)15/h1-2,4,7H,3,5-6H2,(H,14,15)
InChIKeyJOALNEUIFNKHKT-UHFFFAOYSA-N
MW303.18 g/mol
LogP2.69
Rot. Bonds2

About 3-[(3-bromo-2-pyridinyl)sulfanyl]pyrrolidine-1-carboxylic acid

3-[(3-bromo-2-pyridinyl)sulfanyl]pyrrolidine-1-carboxylic acid (PubChem CID 90314969) has the molecular formula C10H11BrN2O2S and a molecular weight of 303.18 g/mol. Its IUPAC name is 3-[(3-bromo-2-pyridinyl)sulfanyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(3-bromo-2-pyridinyl)sulfanyl]pyrrolidine-1-carboxylic acid
PubChem CID90314969
Molecular FormulaC10H11BrN2O2S
Molecular Weight303.18 g/mol
Exact Mass301.97
IUPAC Name3-[(3-bromo-2-pyridinyl)sulfanyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Sc2ncccc2Br)C1
InChIInChI=1S/C10H11BrN2O2S/c11-8-2-1-4-12-9(8)16-7-3-5-13(6-7)10(14)15/h1-2,4,7H,3,5-6H2,(H,14,15)
InChIKeyJOALNEUIFNKHKT-UHFFFAOYSA-N
XLogP2.69
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.18
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-2-pyridinyl)sulfanyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[(3-bromo-2-pyridinyl)sulfanyl]pyrrolidine-1-carboxylic acid (CID 90314969) is 3-[(3-bromo-2-pyridinyl)sulfanyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[(3-bromo-2-pyridinyl)sulfanyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[(3-bromo-2-pyridinyl)sulfanyl]pyrrolidine-1-carboxylic acid is O=C(O)N1CCC(Sc2ncccc2Br)C1.
What is the InChIKey of 3-[(3-bromo-2-pyridinyl)sulfanyl]pyrrolidine-1-carboxylic acid?
The InChIKey is JOALNEUIFNKHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O2S/c11-8-2-1-4-12-9(8)16-7-3-5-13(6-7)10(14)15/h1-2,4,7H,3,5-6H2,(H,14,15).
What are the key properties of 3-[(3-bromo-2-pyridinyl)sulfanyl]pyrrolidine-1-carboxylic acid?
3-[(3-bromo-2-pyridinyl)sulfanyl]pyrrolidine-1-carboxylic acid has a molecular weight of 303.18 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-2-pyridinyl)sulfanyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 90314969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).