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

C11H12BrFN2O3S — CID 126623980

IUPAC(2S,4R)-2-[(6-bromo-2-pyridinyl)sulfinylmethyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESO=C(O)N1C[C@H](F)C[C@H]1CS(=O)c1cccc(Br)n1
InChIInChI=1S/C11H12BrFN2O3S/c12-9-2-1-3-10(14-9)19(18)6-8-4-7(13)5-15(8)11(16)17/h1-3,7-8H,4-6H2,(H,16,17)/t7-,8+,19?/m1/s1
InChIKeyJXWCUILFDWUQDE-CQFFYTICSA-N
MW351.20 g/mol
LogP2.04
Rot. Bonds3

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

(2S,4R)-2-[(6-bromo-2-pyridinyl)sulfinylmethyl]-4-fluoropyrrolidine-1-carboxylic acid (PubChem CID 126623980) has the molecular formula C11H12BrFN2O3S and a molecular weight of 351.20 g/mol. Its IUPAC name is (2S,4R)-2-[(6-bromo-2-pyridinyl)sulfinylmethyl]-4-fluoropyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-[(6-bromo-2-pyridinyl)sulfinylmethyl]-4-fluoropyrrolidine-1-carboxylic acid
PubChem CID126623980
Molecular FormulaC11H12BrFN2O3S
Molecular Weight351.20 g/mol
Exact Mass349.97
IUPAC Name(2S,4R)-2-[(6-bromo-2-pyridinyl)sulfinylmethyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESO=C(O)N1C[C@H](F)C[C@H]1CS(=O)c1cccc(Br)n1
InChIInChI=1S/C11H12BrFN2O3S/c12-9-2-1-3-10(14-9)19(18)6-8-4-7(13)5-15(8)11(16)17/h1-3,7-8H,4-6H2,(H,16,17)/t7-,8+,19?/m1/s1
InChIKeyJXWCUILFDWUQDE-CQFFYTICSA-N
XLogP2.04
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 52.04
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 126623757
CID 126623757
CID 126623939
CID 126623939
CID 126623981
CID 126623981
CID 126624041
CID 126624041
CID 140882368
CID 140882368
CID 140882397
CID 140882397
CID 140882405
CID 140882405
CID 66570305
CID 66570305
CID 90313310
CID 90313310
CID 90314969
CID 90314969
CID 139389813
CID 139389813
CID 165820353
CID 165820353

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-[(6-bromo-2-pyridinyl)sulfinylmethyl]-4-fluoropyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-2-[(6-bromo-2-pyridinyl)sulfinylmethyl]-4-fluoropyrrolidine-1-carboxylic acid (CID 126623980) is (2S,4R)-2-[(6-bromo-2-pyridinyl)sulfinylmethyl]-4-fluoropyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-[(6-bromo-2-pyridinyl)sulfinylmethyl]-4-fluoropyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-2-[(6-bromo-2-pyridinyl)sulfinylmethyl]-4-fluoropyrrolidine-1-carboxylic acid is O=C(O)N1C[C@H](F)C[C@H]1CS(=O)c1cccc(Br)n1.
What is the InChIKey of (2S,4R)-2-[(6-bromo-2-pyridinyl)sulfinylmethyl]-4-fluoropyrrolidine-1-carboxylic acid?
The InChIKey is JXWCUILFDWUQDE-CQFFYTICSA-N. The full InChI is InChI=1S/C11H12BrFN2O3S/c12-9-2-1-3-10(14-9)19(18)6-8-4-7(13)5-15(8)11(16)17/h1-3,7-8H,4-6H2,(H,16,17)/t7-,8+,19?/m1/s1.
What are the key properties of (2S,4R)-2-[(6-bromo-2-pyridinyl)sulfinylmethyl]-4-fluoropyrrolidine-1-carboxylic acid?
(2S,4R)-2-[(6-bromo-2-pyridinyl)sulfinylmethyl]-4-fluoropyrrolidine-1-carboxylic acid has a molecular weight of 351.20 g/mol, XLogP of 2.04, 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)sulfinylmethyl]-4-fluoropyrrolidine-1-carboxylic acid is sourced from PubChem (CID 126623980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).