1-[3-(2-bromophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid

C15H18BrNO3S — CID 119167459

IUPAC1-[3-(2-bromophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)CCSc2ccccc2Br)C1
InChIInChI=1S/C15H18BrNO3S/c16-12-5-1-2-6-13(12)21-9-7-14(18)17-8-3-4-11(10-17)15(19)20/h1-2,5-6,11H,3-4,7-10H2,(H,19,20)
InChIKeyQIBHCTDVWZCWPG-UHFFFAOYSA-N
MW372.28 g/mol
LogP3.25
Rot. Bonds5

About 1-[3-(2-bromophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid

1-[3-(2-bromophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid (PubChem CID 119167459) has the molecular formula C15H18BrNO3S and a molecular weight of 372.28 g/mol. Its IUPAC name is 1-[3-(2-bromophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2-bromophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid
PubChem CID119167459
Molecular FormulaC15H18BrNO3S
Molecular Weight372.28 g/mol
Exact Mass371.02
IUPAC Name1-[3-(2-bromophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)CCSc2ccccc2Br)C1
InChIInChI=1S/C15H18BrNO3S/c16-12-5-1-2-6-13(12)21-9-7-14(18)17-8-3-4-11(10-17)15(19)20/h1-2,5-6,11H,3-4,7-10H2,(H,19,20)
InChIKeyQIBHCTDVWZCWPG-UHFFFAOYSA-N
XLogP3.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.28
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[3-(4-bromophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid
CID 119174244
3-(2-bromophenyl)sulfanyl-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]propan-1-one
CID 56547972
3-(2-bromophenyl)sulfanyl-1-(4-cyclopentylpiperazin-1-yl)propan-1-one
CID 55712713
(3R)-1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid
CID 81126736
(3S)-1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 81125681
1-[4-(3-carboxypiperidin-1-yl)-4-oxobutanoyl]piperidine-3-carboxylic acid
CID 57094658
1-(3-methylsulfanylpropanoyl)piperidine-3-carboxylic acid
CID 43183413
1-(4-phenylbutanoyl)piperidine-3-carboxylic acid
CID 43119516
(3R)-1-(3-amino-3-phenylpropanoyl)piperidine-3-carboxylic acid
CID 81120276
N-(2-aminoethyl)-1-[3-(2-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxamide
CID 119480930
3-(2-bromophenyl)sulfanyl-1-(2-pyridin-4-ylazepan-1-yl)propan-1-one
CID 55764247
(3S)-1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]piperidine-3-carboxylic acid
CID 126450015

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-bromophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[3-(2-bromophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid (CID 119167459) is 1-[3-(2-bromophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(2-bromophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(2-bromophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(=O)CCSc2ccccc2Br)C1.
What is the InChIKey of 1-[3-(2-bromophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid?
The InChIKey is QIBHCTDVWZCWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO3S/c16-12-5-1-2-6-13(12)21-9-7-14(18)17-8-3-4-11(10-17)15(19)20/h1-2,5-6,11H,3-4,7-10H2,(H,19,20).
What are the key properties of 1-[3-(2-bromophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid?
1-[3-(2-bromophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid has a molecular weight of 372.28 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-bromophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 119167459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).