1-[1-(5-bromothiophen-2-yl)ethyl]-2-propylpyrrolidine-2-carboxylic acid

C14H20BrNO2S — CID 106979384

IUPAC1-[1-(5-bromothiophen-2-yl)ethyl]-2-propylpyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1C(C)c1ccc(Br)s1
InChIInChI=1S/C14H20BrNO2S/c1-3-7-14(13(17)18)8-4-9-16(14)10(2)11-5-6-12(15)19-11/h5-6,10H,3-4,7-9H2,1-2H3,(H,17,18)
InChIKeyVRGGPBGUIFZMLJ-UHFFFAOYSA-N
MW346.29 g/mol
LogP4.29
Rot. Bonds5

About 1-[1-(5-bromothiophen-2-yl)ethyl]-2-propylpyrrolidine-2-carboxylic acid

1-[1-(5-bromothiophen-2-yl)ethyl]-2-propylpyrrolidine-2-carboxylic acid (PubChem CID 106979384) has the molecular formula C14H20BrNO2S and a molecular weight of 346.29 g/mol. Its IUPAC name is 1-[1-(5-bromothiophen-2-yl)ethyl]-2-propylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-(5-bromothiophen-2-yl)ethyl]-2-propylpyrrolidine-2-carboxylic acid
PubChem CID106979384
Molecular FormulaC14H20BrNO2S
Molecular Weight346.29 g/mol
Exact Mass345.04
IUPAC Name1-[1-(5-bromothiophen-2-yl)ethyl]-2-propylpyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1C(C)c1ccc(Br)s1
InChIInChI=1S/C14H20BrNO2S/c1-3-7-14(13(17)18)8-4-9-16(14)10(2)11-5-6-12(15)19-11/h5-6,10H,3-4,7-9H2,1-2H3,(H,17,18)
InChIKeyVRGGPBGUIFZMLJ-UHFFFAOYSA-N
XLogP4.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(5-bromofuran-2-yl)ethyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106979370
1-[1-(2-chlorophenyl)ethyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106979306
1-[1-(2,5-dimethylfuran-3-yl)ethyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106979397
1-(1-amino-1-oxopropan-2-yl)-2-propylpyrrolidine-2-carboxylic acid
CID 106978795
1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2-propylpyrrolidine-2-carboxylic acid
CID 106978794
1-(1-cyanoethyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106978796
2-ethyl-1-(1-phenylethyl)pyrrolidine-2-carboxylic acid
CID 83080387
1-[1-(5-bromothiophen-2-yl)ethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984851
2-ethyl-1-[1-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 83080564
2-[1-[1-(5-bromothiophen-2-yl)ethyl]piperidin-4-yl]acetic acid
CID 79606534
1-(2,2-difluoroacetyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977115
2-(5-bromothiophen-2-yl)-2-(2,2-dimethylpyrrolidin-1-yl)ethanamine
CID 63216262

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-bromothiophen-2-yl)ethyl]-2-propylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[1-(5-bromothiophen-2-yl)ethyl]-2-propylpyrrolidine-2-carboxylic acid (CID 106979384) is 1-[1-(5-bromothiophen-2-yl)ethyl]-2-propylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[1-(5-bromothiophen-2-yl)ethyl]-2-propylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[1-(5-bromothiophen-2-yl)ethyl]-2-propylpyrrolidine-2-carboxylic acid is CCCC1(C(=O)O)CCCN1C(C)c1ccc(Br)s1.
What is the InChIKey of 1-[1-(5-bromothiophen-2-yl)ethyl]-2-propylpyrrolidine-2-carboxylic acid?
The InChIKey is VRGGPBGUIFZMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2S/c1-3-7-14(13(17)18)8-4-9-16(14)10(2)11-5-6-12(15)19-11/h5-6,10H,3-4,7-9H2,1-2H3,(H,17,18).
What are the key properties of 1-[1-(5-bromothiophen-2-yl)ethyl]-2-propylpyrrolidine-2-carboxylic acid?
1-[1-(5-bromothiophen-2-yl)ethyl]-2-propylpyrrolidine-2-carboxylic acid has a molecular weight of 346.29 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-bromothiophen-2-yl)ethyl]-2-propylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 106979384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).