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

C16H20BrNO3S — CID 119256202

IUPAC1-[4-(4-bromophenyl)sulfanylbutanoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)CCCSc2ccc(Br)cc2)C1
InChIInChI=1S/C16H20BrNO3S/c1-16(15(20)21)8-9-18(11-16)14(19)3-2-10-22-13-6-4-12(17)5-7-13/h4-7H,2-3,8-11H2,1H3,(H,20,21)
InChIKeyCNUZGGTWHZULKH-UHFFFAOYSA-N
MW386.31 g/mol
LogP3.64
Rot. Bonds6

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

1-[4-(4-bromophenyl)sulfanylbutanoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 119256202) has the molecular formula C16H20BrNO3S and a molecular weight of 386.31 g/mol. Its IUPAC name is 1-[4-(4-bromophenyl)sulfanylbutanoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(4-bromophenyl)sulfanylbutanoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID119256202
Molecular FormulaC16H20BrNO3S
Molecular Weight386.31 g/mol
Exact Mass385.03
IUPAC Name1-[4-(4-bromophenyl)sulfanylbutanoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)CCCSc2ccc(Br)cc2)C1
InChIInChI=1S/C16H20BrNO3S/c1-16(15(20)21)8-9-18(11-16)14(19)3-2-10-22-13-6-4-12(17)5-7-13/h4-7H,2-3,8-11H2,1H3,(H,20,21)
InChIKeyCNUZGGTWHZULKH-UHFFFAOYSA-N
XLogP3.64
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.31
LogP ≤ 53.64
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

4-(4-bromophenyl)sulfanyl-1-piperazin-1-ylbutan-1-one
CID 119401413
1-[4-(4-bromophenyl)sulfanylbutanoyl]pyrrolidine-3-carboxylic acid
CID 119355314
1-[2-(4-bromo-2-methylphenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 120529334
1-(4-aminobutanoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63144724
1-(6-aminohexanoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55165176
1-[2-(6-bromonaphthalen-2-yl)oxyacetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256117
3-methyl-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-3-carboxylic acid
CID 63146335
(3R)-1-[4-(4-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124686375
(3S)-1-[2-(2-bromophenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124698081
1-[2-(4-bromophenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256562
1-[3-(4-ethylphenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146439
4-(4-bromophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one
CID 103727223

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenyl)sulfanylbutanoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[4-(4-bromophenyl)sulfanylbutanoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 119256202) is 1-[4-(4-bromophenyl)sulfanylbutanoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(4-bromophenyl)sulfanylbutanoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(4-bromophenyl)sulfanylbutanoyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)CCCSc2ccc(Br)cc2)C1.
What is the InChIKey of 1-[4-(4-bromophenyl)sulfanylbutanoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is CNUZGGTWHZULKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3S/c1-16(15(20)21)8-9-18(11-16)14(19)3-2-10-22-13-6-4-12(17)5-7-13/h4-7H,2-3,8-11H2,1H3,(H,20,21).
What are the key properties of 1-[4-(4-bromophenyl)sulfanylbutanoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[4-(4-bromophenyl)sulfanylbutanoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 386.31 g/mol, XLogP of 3.64, 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]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119256202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).