2-(5-bromothiophen-2-yl)-3-pyrrolidin-1-ylpropanoic acid

C11H14BrNO2S — CID 82094855

IUPAC2-(5-bromothiophen-2-yl)-3-pyrrolidin-1-ylpropanoic acid
SMILESO=C(O)C(CN1CCCC1)c1ccc(Br)s1
InChIInChI=1S/C11H14BrNO2S/c12-10-4-3-9(16-10)8(11(14)15)7-13-5-1-2-6-13/h3-4,8H,1-2,5-7H2,(H,14,15)
InChIKeyXTIWLNXKFFPGDX-UHFFFAOYSA-N
MW304.21 g/mol
LogP2.77
Rot. Bonds4

About 2-(5-bromothiophen-2-yl)-3-pyrrolidin-1-ylpropanoic acid

2-(5-bromothiophen-2-yl)-3-pyrrolidin-1-ylpropanoic acid (PubChem CID 82094855) has the molecular formula C11H14BrNO2S and a molecular weight of 304.21 g/mol. Its IUPAC name is 2-(5-bromothiophen-2-yl)-3-pyrrolidin-1-ylpropanoic acid.

Molecular Properties

Compound Name2-(5-bromothiophen-2-yl)-3-pyrrolidin-1-ylpropanoic acid
PubChem CID82094855
Molecular FormulaC11H14BrNO2S
Molecular Weight304.21 g/mol
Exact Mass302.99
IUPAC Name2-(5-bromothiophen-2-yl)-3-pyrrolidin-1-ylpropanoic acid
SMILESO=C(O)C(CN1CCCC1)c1ccc(Br)s1
InChIInChI=1S/C11H14BrNO2S/c12-10-4-3-9(16-10)8(11(14)15)7-13-5-1-2-6-13/h3-4,8H,1-2,5-7H2,(H,14,15)
InChIKeyXTIWLNXKFFPGDX-UHFFFAOYSA-N
XLogP2.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromothiophen-2-yl)-3-pyrrolidin-1-ylpropanoic acid?
The IUPAC name of 2-(5-bromothiophen-2-yl)-3-pyrrolidin-1-ylpropanoic acid (CID 82094855) is 2-(5-bromothiophen-2-yl)-3-pyrrolidin-1-ylpropanoic acid.
What is the SMILES notation for 2-(5-bromothiophen-2-yl)-3-pyrrolidin-1-ylpropanoic acid?
The canonical SMILES for 2-(5-bromothiophen-2-yl)-3-pyrrolidin-1-ylpropanoic acid is O=C(O)C(CN1CCCC1)c1ccc(Br)s1.
What is the InChIKey of 2-(5-bromothiophen-2-yl)-3-pyrrolidin-1-ylpropanoic acid?
The InChIKey is XTIWLNXKFFPGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2S/c12-10-4-3-9(16-10)8(11(14)15)7-13-5-1-2-6-13/h3-4,8H,1-2,5-7H2,(H,14,15).
What are the key properties of 2-(5-bromothiophen-2-yl)-3-pyrrolidin-1-ylpropanoic acid?
2-(5-bromothiophen-2-yl)-3-pyrrolidin-1-ylpropanoic acid has a molecular weight of 304.21 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromothiophen-2-yl)-3-pyrrolidin-1-ylpropanoic acid is sourced from PubChem (CID 82094855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).