1-[(3-bromothiophen-2-yl)methyl]-3-propylpyrrolidine-3-carboxylic acid

C13H18BrNO2S — CID 63148670

IUPAC1-[(3-bromothiophen-2-yl)methyl]-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(Cc2sccc2Br)C1
InChIInChI=1S/C13H18BrNO2S/c1-2-4-13(12(16)17)5-6-15(9-13)8-11-10(14)3-7-18-11/h3,7H,2,4-6,8-9H2,1H3,(H,16,17)
InChIKeySQZJEEMGDFCQDQ-UHFFFAOYSA-N
MW332.26 g/mol
LogP3.59
Rot. Bonds5

About 1-[(3-bromothiophen-2-yl)methyl]-3-propylpyrrolidine-3-carboxylic acid

1-[(3-bromothiophen-2-yl)methyl]-3-propylpyrrolidine-3-carboxylic acid (PubChem CID 63148670) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is 1-[(3-bromothiophen-2-yl)methyl]-3-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromothiophen-2-yl)methyl]-3-propylpyrrolidine-3-carboxylic acid
PubChem CID63148670
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Name1-[(3-bromothiophen-2-yl)methyl]-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(Cc2sccc2Br)C1
InChIInChI=1S/C13H18BrNO2S/c1-2-4-13(12(16)17)5-6-15(9-13)8-11-10(14)3-7-18-11/h3,7H,2,4-6,8-9H2,1H3,(H,16,17)
InChIKeySQZJEEMGDFCQDQ-UHFFFAOYSA-N
XLogP3.59
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-bromo-3-fluorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid
CID 81440690
1-[(4-chlorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid
CID 55166742
1-[(5-chloro-1,3-thiazol-2-yl)methyl]-3-propylpyrrolidine-3-carboxylic acid
CID 107125715
1-[(2-methylpyrazol-3-yl)methyl]-3-propylpyrrolidine-3-carboxylic acid
CID 65068464
1-[(5-bromothiophen-2-yl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 55166663
1-[(3,4-dichlorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63148676
1-(3-phenylprop-2-ynyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63148622
1-[(3-fluoro-4-methylphenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid
CID 65068611
1-[2-(4-bromophenoxy)ethyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63152611
1-[(3-chloro-4-fluorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid
CID 81156835
1-[(3-bromothiophen-2-yl)methyl]-N,4-dimethylpiperidin-4-amine
CID 115305374
1-[(3-bromothiophen-2-yl)methylcarbamoyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106978504

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-3-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-3-propylpyrrolidine-3-carboxylic acid (CID 63148670) is 1-[(3-bromothiophen-2-yl)methyl]-3-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-bromothiophen-2-yl)methyl]-3-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-bromothiophen-2-yl)methyl]-3-propylpyrrolidine-3-carboxylic acid is CCCC1(C(=O)O)CCN(Cc2sccc2Br)C1.
What is the InChIKey of 1-[(3-bromothiophen-2-yl)methyl]-3-propylpyrrolidine-3-carboxylic acid?
The InChIKey is SQZJEEMGDFCQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-2-4-13(12(16)17)5-6-15(9-13)8-11-10(14)3-7-18-11/h3,7H,2,4-6,8-9H2,1H3,(H,16,17).
What are the key properties of 1-[(3-bromothiophen-2-yl)methyl]-3-propylpyrrolidine-3-carboxylic acid?
1-[(3-bromothiophen-2-yl)methyl]-3-propylpyrrolidine-3-carboxylic acid has a molecular weight of 332.26 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromothiophen-2-yl)methyl]-3-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63148670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).