(2S,4R)-2-[(6-bromo-2-pyridinyl)sulfonylmethyl]-4-fluoropyrrolidine-1-carboxylic acid

C11H12BrFN2O4S — CID 126624041

IUPAC(2S,4R)-2-[(6-bromo-2-pyridinyl)sulfonylmethyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESO=C(O)N1C[C@H](F)C[C@H]1CS(=O)(=O)c1cccc(Br)n1
InChIInChI=1S/C11H12BrFN2O4S/c12-9-2-1-3-10(14-9)20(18,19)6-8-4-7(13)5-15(8)11(16)17/h1-3,7-8H,4-6H2,(H,16,17)/t7-,8+/m1/s1
InChIKeyRYYYURBROLPLCL-SFYZADRCSA-N
MW367.20 g/mol
LogP1.71
Rot. Bonds3

About (2S,4R)-2-[(6-bromo-2-pyridinyl)sulfonylmethyl]-4-fluoropyrrolidine-1-carboxylic acid

(2S,4R)-2-[(6-bromo-2-pyridinyl)sulfonylmethyl]-4-fluoropyrrolidine-1-carboxylic acid (PubChem CID 126624041) has the molecular formula C11H12BrFN2O4S and a molecular weight of 367.20 g/mol. Its IUPAC name is (2S,4R)-2-[(6-bromo-2-pyridinyl)sulfonylmethyl]-4-fluoropyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-[(6-bromo-2-pyridinyl)sulfonylmethyl]-4-fluoropyrrolidine-1-carboxylic acid
PubChem CID126624041
Molecular FormulaC11H12BrFN2O4S
Molecular Weight367.20 g/mol
Exact Mass365.97
IUPAC Name(2S,4R)-2-[(6-bromo-2-pyridinyl)sulfonylmethyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESO=C(O)N1C[C@H](F)C[C@H]1CS(=O)(=O)c1cccc(Br)n1
InChIInChI=1S/C11H12BrFN2O4S/c12-9-2-1-3-10(14-9)20(18,19)6-8-4-7(13)5-15(8)11(16)17/h1-3,7-8H,4-6H2,(H,16,17)/t7-,8+/m1/s1
InChIKeyRYYYURBROLPLCL-SFYZADRCSA-N
XLogP1.71
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.20
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[(6-Bromopyridin-2-yl)sulfonyl]acetic acid
CID 165816497
2-bromo-6-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methylsulfonyl]pyridine
CID 126623757
2-bromo-6-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methylsulfinyl]pyridine
CID 126623939
(2S,4R)-2-[(6-bromo-2-pyridinyl)sulfinylmethyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 126623980
(2S,4R)-2-[(6-bromo-2-pyridinyl)sulfanylmethyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 126623981
tert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)sulfonylmethyl]-4-fluoropyrrolidine-1-carboxylate
CID 140882368
tert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)sulfanylmethyl]-4-fluoropyrrolidine-1-carboxylate
CID 140882397
tert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)sulfinylmethyl]-4-fluoropyrrolidine-1-carboxylate
CID 140882405
4-[(6-Bromo-5-fluoro-2-pyridinyl)sulfonyl]butanoic acid
CID 170702478
2-[(6-Bromo-5-fluoro-2-pyridinyl)sulfonyl]acetic acid
CID 170702486
5-hydroxy-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione
CID 66570305
3-[(3-Bromo-2-pyridinyl)sulfonyl]pyrrolidine-1-carboxylic acid
CID 90313310

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-[(6-bromo-2-pyridinyl)sulfonylmethyl]-4-fluoropyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-2-[(6-bromo-2-pyridinyl)sulfonylmethyl]-4-fluoropyrrolidine-1-carboxylic acid (CID 126624041) is (2S,4R)-2-[(6-bromo-2-pyridinyl)sulfonylmethyl]-4-fluoropyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-[(6-bromo-2-pyridinyl)sulfonylmethyl]-4-fluoropyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-2-[(6-bromo-2-pyridinyl)sulfonylmethyl]-4-fluoropyrrolidine-1-carboxylic acid is O=C(O)N1C[C@H](F)C[C@H]1CS(=O)(=O)c1cccc(Br)n1.
What is the InChIKey of (2S,4R)-2-[(6-bromo-2-pyridinyl)sulfonylmethyl]-4-fluoropyrrolidine-1-carboxylic acid?
The InChIKey is RYYYURBROLPLCL-SFYZADRCSA-N. The full InChI is InChI=1S/C11H12BrFN2O4S/c12-9-2-1-3-10(14-9)20(18,19)6-8-4-7(13)5-15(8)11(16)17/h1-3,7-8H,4-6H2,(H,16,17)/t7-,8+/m1/s1.
What are the key properties of (2S,4R)-2-[(6-bromo-2-pyridinyl)sulfonylmethyl]-4-fluoropyrrolidine-1-carboxylic acid?
(2S,4R)-2-[(6-bromo-2-pyridinyl)sulfonylmethyl]-4-fluoropyrrolidine-1-carboxylic acid has a molecular weight of 367.20 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-[(6-bromo-2-pyridinyl)sulfonylmethyl]-4-fluoropyrrolidine-1-carboxylic acid is sourced from PubChem (CID 126624041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).