(3S)-1-[3-(4-bromophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid

C15H18BrNO3S — CID 119174244

IUPAC(3S)-1-[3-(4-bromophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)CCSc2ccc(Br)cc2)C1
InChIInChI=1S/C15H18BrNO3S/c16-12-3-5-13(6-4-12)21-9-7-14(18)17-8-1-2-11(10-17)15(19)20/h3-6,11H,1-2,7-10H2,(H,19,20)/t11-/m0/s1
InChIKeyONFFHHKHGHBKCM-NSHDSACASA-N
MW372.28 g/mol
LogP3.25
Rot. Bonds5

About (3S)-1-[3-(4-bromophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid

(3S)-1-[3-(4-bromophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid (PubChem CID 119174244) has the molecular formula C15H18BrNO3S and a molecular weight of 372.28 g/mol. Its IUPAC name is (3S)-1-[3-(4-bromophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[3-(4-bromophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid
PubChem CID119174244
Molecular FormulaC15H18BrNO3S
Molecular Weight372.28 g/mol
Exact Mass371.02
IUPAC Name(3S)-1-[3-(4-bromophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)CCSc2ccc(Br)cc2)C1
InChIInChI=1S/C15H18BrNO3S/c16-12-3-5-13(6-4-12)21-9-7-14(18)17-8-1-2-11(10-17)15(19)20/h3-6,11H,1-2,7-10H2,(H,19,20)/t11-/m0/s1
InChIKeyONFFHHKHGHBKCM-NSHDSACASA-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

(3R)-1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid
CID 81126736
1-[4-(4-bromophenyl)sulfanylbutanoyl]pyrrolidine-3-carboxylic acid
CID 119355314
1-[3-(4-bromophenyl)sulfanylpropanoyl]piperidine-4-carboxylic acid
CID 119166762
1-[3-(4-bromophenyl)sulfanylpropanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118511
1-[3-(2-bromophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid
CID 119167459
1-[3-(4-bromophenoxy)propanoyl]piperidine-3-carboxylic acid
CID 43171031
(3S)-1-[3-(4-bromophenoxy)propanoyl]piperidine-3-carboxylic acid
CID 81120736
1-[4-(3-carboxypiperidin-1-yl)-4-oxobutanoyl]piperidine-3-carboxylic acid
CID 57094658
3-(4-bromophenyl)sulfanyl-1-(4-cyclopentylpiperazin-1-yl)propan-1-one
CID 55997090
methyl 1-[2-(4-bromophenyl)sulfanylacetyl]piperidine-3-carboxylate
CID 78918852
1-(3-methylsulfanylpropanoyl)piperidine-3-carboxylic acid
CID 43183413
(3S)-1-[3-[(4-bromophenyl)sulfonylamino]propanoyl]piperidine-3-carboxylic acid
CID 94830900

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-(4-bromophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[3-(4-bromophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid (CID 119174244) is (3S)-1-[3-(4-bromophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[3-(4-bromophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[3-(4-bromophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(C(=O)CCSc2ccc(Br)cc2)C1.
What is the InChIKey of (3S)-1-[3-(4-bromophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid?
The InChIKey is ONFFHHKHGHBKCM-NSHDSACASA-N. The full InChI is InChI=1S/C15H18BrNO3S/c16-12-3-5-13(6-4-12)21-9-7-14(18)17-8-1-2-11(10-17)15(19)20/h3-6,11H,1-2,7-10H2,(H,19,20)/t11-/m0/s1.
What are the key properties of (3S)-1-[3-(4-bromophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid?
(3S)-1-[3-(4-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 (3S)-1-[3-(4-bromophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 119174244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).