4-[(3-bromo-2-pyridinyl)sulfanyl]piperidine-1-carboxylic acid

C11H13BrN2O2S — CID 90319849

IUPAC4-[(3-bromo-2-pyridinyl)sulfanyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Sc2ncccc2Br)CC1
InChIInChI=1S/C11H13BrN2O2S/c12-9-2-1-5-13-10(9)17-8-3-6-14(7-4-8)11(15)16/h1-2,5,8H,3-4,6-7H2,(H,15,16)
InChIKeyBRRUXFQMBIZFBT-UHFFFAOYSA-N
MW317.21 g/mol
LogP3.08
Rot. Bonds2

About 4-[(3-bromo-2-pyridinyl)sulfanyl]piperidine-1-carboxylic acid

4-[(3-bromo-2-pyridinyl)sulfanyl]piperidine-1-carboxylic acid (PubChem CID 90319849) has the molecular formula C11H13BrN2O2S and a molecular weight of 317.21 g/mol. Its IUPAC name is 4-[(3-bromo-2-pyridinyl)sulfanyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-bromo-2-pyridinyl)sulfanyl]piperidine-1-carboxylic acid
PubChem CID90319849
Molecular FormulaC11H13BrN2O2S
Molecular Weight317.21 g/mol
Exact Mass315.99
IUPAC Name4-[(3-bromo-2-pyridinyl)sulfanyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Sc2ncccc2Br)CC1
InChIInChI=1S/C11H13BrN2O2S/c12-9-2-1-5-13-10(9)17-8-3-6-14(7-4-8)11(15)16/h1-2,5,8H,3-4,6-7H2,(H,15,16)
InChIKeyBRRUXFQMBIZFBT-UHFFFAOYSA-N
XLogP3.08
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.21
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[(3-bromo-2-pyridinyl)sulfanyl]pyrrolidine-1-carboxylate
CID 90314813
2-[(3-bromo-2-pyridinyl)sulfanyl]cyclobutane-1-carboxylic acid
CID 80996905
3-[(3-bromo-2-pyridinyl)sulfanyl]-1-(methylamino)cyclopentane-1-carboxamide
CID 79656899
trans-(1R,2R)-2-[(3-bromo-2-pyridinyl)sulfanyl]cyclohexan-1-ol
CID 102732838
4-(4-fluorophenyl)sulfanylpiperidine-1-carboxylic acid
CID 10637346
(2-cyclopentylsulfanyl-3-pyridinyl)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 51966370
1-(3-bromopyridine-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 107517086
4-[(3-bromo-2-pyridinyl)sulfanyl]benzoic acid
CID 61373158
3-[(3-bromo-2-pyridinyl)sulfanyl]propanoic acid
CID 61373345
4-[(2-chloro-3-pyridinyl)sulfanylmethyl]piperidine-1-carboxylic acid
CID 122424400
3-bromo-4-[(3-bromo-2-pyridinyl)sulfanylmethyl]benzoic acid
CID 102765830
4-(2-bromo-N-methylanilino)piperidine-1-carboxylic acid
CID 174643908

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-2-pyridinyl)sulfanyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[(3-bromo-2-pyridinyl)sulfanyl]piperidine-1-carboxylic acid (CID 90319849) is 4-[(3-bromo-2-pyridinyl)sulfanyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(3-bromo-2-pyridinyl)sulfanyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[(3-bromo-2-pyridinyl)sulfanyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(Sc2ncccc2Br)CC1.
What is the InChIKey of 4-[(3-bromo-2-pyridinyl)sulfanyl]piperidine-1-carboxylic acid?
The InChIKey is BRRUXFQMBIZFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O2S/c12-9-2-1-5-13-10(9)17-8-3-6-14(7-4-8)11(15)16/h1-2,5,8H,3-4,6-7H2,(H,15,16).
What are the key properties of 4-[(3-bromo-2-pyridinyl)sulfanyl]piperidine-1-carboxylic acid?
4-[(3-bromo-2-pyridinyl)sulfanyl]piperidine-1-carboxylic acid has a molecular weight of 317.21 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-2-pyridinyl)sulfanyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 90319849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).