1-[2-(4-bromophenyl)sulfanylpropanoyl]pyrrolidine-3-carboxylic acid

C14H16BrNO3S — CID 119355195

IUPAC1-[2-(4-bromophenyl)sulfanylpropanoyl]pyrrolidine-3-carboxylic acid
SMILESCC(Sc1ccc(Br)cc1)C(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C14H16BrNO3S/c1-9(20-12-4-2-11(15)3-5-12)13(17)16-7-6-10(8-16)14(18)19/h2-5,9-10H,6-8H2,1H3,(H,18,19)
InChIKeyPIXWTQRYTZOIJH-UHFFFAOYSA-N
MW358.26 g/mol
LogP2.86
Rot. Bonds4

About 1-[2-(4-bromophenyl)sulfanylpropanoyl]pyrrolidine-3-carboxylic acid

1-[2-(4-bromophenyl)sulfanylpropanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 119355195) has the molecular formula C14H16BrNO3S and a molecular weight of 358.26 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)sulfanylpropanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)sulfanylpropanoyl]pyrrolidine-3-carboxylic acid
PubChem CID119355195
Molecular FormulaC14H16BrNO3S
Molecular Weight358.26 g/mol
Exact Mass357.00
IUPAC Name1-[2-(4-bromophenyl)sulfanylpropanoyl]pyrrolidine-3-carboxylic acid
SMILESCC(Sc1ccc(Br)cc1)C(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C14H16BrNO3S/c1-9(20-12-4-2-11(15)3-5-12)13(17)16-7-6-10(8-16)14(18)19/h2-5,9-10H,6-8H2,1H3,(H,18,19)
InChIKeyPIXWTQRYTZOIJH-UHFFFAOYSA-N
XLogP2.86
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromophenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride
CID 119639245
(3R,4R)-1-[2-(4-bromophenyl)sulfanylpropanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120978412
1-(4-propan-2-ylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid
CID 119355321
2-(4-bromophenyl)sulfanyl-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 119403732
1-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122011943
(3S)-1-[2-(4-bromophenyl)propanoyl]piperidine-3-carboxylic acid
CID 120514149
1-[(2R)-2-(4-methylphenyl)sulfanylpropanoyl]piperidine-4-carboxamide
CID 848339
2-(4-chlorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 62916582
(2S)-1-(azepan-1-yl)-2-phenylsulfanylpropan-1-one
CID 28771690
1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidine-4-carboxamide
CID 3859595
1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-bromophenyl)sulfanylpropan-1-one
CID 78898430
1-[4-(4-bromophenyl)sulfanylbutanoyl]pyrrolidine-3-carboxylic acid
CID 119355314

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)sulfanylpropanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(4-bromophenyl)sulfanylpropanoyl]pyrrolidine-3-carboxylic acid (CID 119355195) is 1-[2-(4-bromophenyl)sulfanylpropanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(4-bromophenyl)sulfanylpropanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(4-bromophenyl)sulfanylpropanoyl]pyrrolidine-3-carboxylic acid is CC(Sc1ccc(Br)cc1)C(=O)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-[2-(4-bromophenyl)sulfanylpropanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is PIXWTQRYTZOIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3S/c1-9(20-12-4-2-11(15)3-5-12)13(17)16-7-6-10(8-16)14(18)19/h2-5,9-10H,6-8H2,1H3,(H,18,19).
What are the key properties of 1-[2-(4-bromophenyl)sulfanylpropanoyl]pyrrolidine-3-carboxylic acid?
1-[2-(4-bromophenyl)sulfanylpropanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 358.26 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)sulfanylpropanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119355195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).