1-[4-(4-bromophenyl)sulfanylbutanoyl]pyrrolidine-3-carboxylic acid

C15H18BrNO3S — CID 119355314

IUPAC1-[4-(4-bromophenyl)sulfanylbutanoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CCCSc2ccc(Br)cc2)C1
InChIInChI=1S/C15H18BrNO3S/c16-12-3-5-13(6-4-12)21-9-1-2-14(18)17-8-7-11(10-17)15(19)20/h3-6,11H,1-2,7-10H2,(H,19,20)
InChIKeyZMICLJFIHLHVTM-UHFFFAOYSA-N
MW372.28 g/mol
LogP3.25
Rot. Bonds6

About 1-[4-(4-bromophenyl)sulfanylbutanoyl]pyrrolidine-3-carboxylic acid

1-[4-(4-bromophenyl)sulfanylbutanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 119355314) has the molecular formula C15H18BrNO3S and a molecular weight of 372.28 g/mol. Its IUPAC name is 1-[4-(4-bromophenyl)sulfanylbutanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(4-bromophenyl)sulfanylbutanoyl]pyrrolidine-3-carboxylic acid
PubChem CID119355314
Molecular FormulaC15H18BrNO3S
Molecular Weight372.28 g/mol
Exact Mass371.02
IUPAC Name1-[4-(4-bromophenyl)sulfanylbutanoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CCCSc2ccc(Br)cc2)C1
InChIInChI=1S/C15H18BrNO3S/c16-12-3-5-13(6-4-12)21-9-1-2-14(18)17-8-7-11(10-17)15(19)20/h3-6,11H,1-2,7-10H2,(H,19,20)
InChIKeyZMICLJFIHLHVTM-UHFFFAOYSA-N
XLogP3.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-[3-(4-bromophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid
CID 119174244
1-[3-(4-bromophenyl)sulfanylpropanoyl]piperidine-4-carboxylic acid
CID 119166762
1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(4-bromophenyl)sulfanylbutan-1-one;hydrochloride
CID 119484667
(3R)-1-[5-(4-bromophenyl)pentanoyl]pyrrolidine-3-carboxylic acid
CID 124700041
1-[3-(4-bromophenyl)sulfanylpropanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118511
4-(4-bromophenyl)sulfanyl-1-piperazin-1-ylbutan-1-one
CID 119401413
1-[(3S)-3-hydroxypyrrolidin-1-yl]-4-phenylsulfanylbutan-1-one
CID 79029544
4-(4-bromophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119396263
1-[4-(4-bromophenyl)sulfanylbutanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256202
(3R)-1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid
CID 81126736
1-[3-(4-bromophenoxy)propanoyl]piperidine-3-carboxylic acid
CID 43171031
(3S)-1-[3-(4-bromophenoxy)propanoyl]piperidine-3-carboxylic acid
CID 81120736

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenyl)sulfanylbutanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[4-(4-bromophenyl)sulfanylbutanoyl]pyrrolidine-3-carboxylic acid (CID 119355314) is 1-[4-(4-bromophenyl)sulfanylbutanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(4-bromophenyl)sulfanylbutanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(4-bromophenyl)sulfanylbutanoyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)CCCSc2ccc(Br)cc2)C1.
What is the InChIKey of 1-[4-(4-bromophenyl)sulfanylbutanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ZMICLJFIHLHVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO3S/c16-12-3-5-13(6-4-12)21-9-1-2-14(18)17-8-7-11(10-17)15(19)20/h3-6,11H,1-2,7-10H2,(H,19,20).
What are the key properties of 1-[4-(4-bromophenyl)sulfanylbutanoyl]pyrrolidine-3-carboxylic acid?
1-[4-(4-bromophenyl)sulfanylbutanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 372.28 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromophenyl)sulfanylbutanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119355314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).