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

C11H12BrFN2O2S — CID 126623981

IUPAC(2S,4R)-2-[(6-bromo-2-pyridinyl)sulfanylmethyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESO=C(O)N1C[C@H](F)C[C@H]1CSc1cccc(Br)n1
InChIInChI=1S/C11H12BrFN2O2S/c12-9-2-1-3-10(14-9)18-6-8-4-7(13)5-15(8)11(16)17/h1-3,7-8H,4-6H2,(H,16,17)/t7-,8+/m1/s1
InChIKeyXLIWJYJWZFXTSS-SFYZADRCSA-N
MW335.20 g/mol
LogP3.03
Rot. Bonds3

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

(2S,4R)-2-[(6-bromo-2-pyridinyl)sulfanylmethyl]-4-fluoropyrrolidine-1-carboxylic acid (PubChem CID 126623981) has the molecular formula C11H12BrFN2O2S and a molecular weight of 335.20 g/mol. Its IUPAC name is (2S,4R)-2-[(6-bromo-2-pyridinyl)sulfanylmethyl]-4-fluoropyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-[(6-bromo-2-pyridinyl)sulfanylmethyl]-4-fluoropyrrolidine-1-carboxylic acid
PubChem CID126623981
Molecular FormulaC11H12BrFN2O2S
Molecular Weight335.20 g/mol
Exact Mass333.98
IUPAC Name(2S,4R)-2-[(6-bromo-2-pyridinyl)sulfanylmethyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESO=C(O)N1C[C@H](F)C[C@H]1CSc1cccc(Br)n1
InChIInChI=1S/C11H12BrFN2O2S/c12-9-2-1-3-10(14-9)18-6-8-4-7(13)5-15(8)11(16)17/h1-3,7-8H,4-6H2,(H,16,17)/t7-,8+/m1/s1
InChIKeyXLIWJYJWZFXTSS-SFYZADRCSA-N
XLogP3.03
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 44374233
CID 44374233
CID 126623757
CID 126623757
CID 126623939
CID 126623939
CID 126623980
CID 126623980
CID 126624041
CID 126624041
CID 140882368
CID 140882368
CID 140882397
CID 140882397
CID 140882405
CID 140882405
CID 168445616
CID 168445616
CID 170900548
CID 170900548
CID 66570305
CID 66570305
CID 90313310
CID 90313310

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-[(6-bromo-2-pyridinyl)sulfanylmethyl]-4-fluoropyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-2-[(6-bromo-2-pyridinyl)sulfanylmethyl]-4-fluoropyrrolidine-1-carboxylic acid (CID 126623981) is (2S,4R)-2-[(6-bromo-2-pyridinyl)sulfanylmethyl]-4-fluoropyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-[(6-bromo-2-pyridinyl)sulfanylmethyl]-4-fluoropyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-2-[(6-bromo-2-pyridinyl)sulfanylmethyl]-4-fluoropyrrolidine-1-carboxylic acid is O=C(O)N1C[C@H](F)C[C@H]1CSc1cccc(Br)n1.
What is the InChIKey of (2S,4R)-2-[(6-bromo-2-pyridinyl)sulfanylmethyl]-4-fluoropyrrolidine-1-carboxylic acid?
The InChIKey is XLIWJYJWZFXTSS-SFYZADRCSA-N. The full InChI is InChI=1S/C11H12BrFN2O2S/c12-9-2-1-3-10(14-9)18-6-8-4-7(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)sulfanylmethyl]-4-fluoropyrrolidine-1-carboxylic acid?
(2S,4R)-2-[(6-bromo-2-pyridinyl)sulfanylmethyl]-4-fluoropyrrolidine-1-carboxylic acid has a molecular weight of 335.20 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-[(6-bromo-2-pyridinyl)sulfanylmethyl]-4-fluoropyrrolidine-1-carboxylic acid is sourced from PubChem (CID 126623981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).