2-(4-bromophenyl)-2-pyrrolidin-1-ylacetic acid

C12H14BrNO2 — CID 43803533

IUPAC2-(4-bromophenyl)-2-pyrrolidin-1-ylacetic acid
SMILESO=C(O)C(c1ccc(Br)cc1)N1CCCC1
InChIInChI=1S/C12H14BrNO2/c13-10-5-3-9(4-6-10)11(12(15)16)14-7-1-2-8-14/h3-6,11H,1-2,7-8H2,(H,15,16)
InChIKeySQCJVKGBEMXJGU-UHFFFAOYSA-N
MW284.15 g/mol
LogP2.67
Rot. Bonds3

About 2-(4-bromophenyl)-2-pyrrolidin-1-ylacetic acid

2-(4-bromophenyl)-2-pyrrolidin-1-ylacetic acid (PubChem CID 43803533) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 2-(4-bromophenyl)-2-pyrrolidin-1-ylacetic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)-2-pyrrolidin-1-ylacetic acid
PubChem CID43803533
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name2-(4-bromophenyl)-2-pyrrolidin-1-ylacetic acid
SMILESO=C(O)C(c1ccc(Br)cc1)N1CCCC1
InChIInChI=1S/C12H14BrNO2/c13-10-5-3-9(4-6-10)11(12(15)16)14-7-1-2-8-14/h3-6,11H,1-2,7-8H2,(H,15,16)
InChIKeySQCJVKGBEMXJGU-UHFFFAOYSA-N
XLogP2.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-2-pyrrolidin-1-ylacetic acid?
The IUPAC name of 2-(4-bromophenyl)-2-pyrrolidin-1-ylacetic acid (CID 43803533) is 2-(4-bromophenyl)-2-pyrrolidin-1-ylacetic acid.
What is the SMILES notation for 2-(4-bromophenyl)-2-pyrrolidin-1-ylacetic acid?
The canonical SMILES for 2-(4-bromophenyl)-2-pyrrolidin-1-ylacetic acid is O=C(O)C(c1ccc(Br)cc1)N1CCCC1.
What is the InChIKey of 2-(4-bromophenyl)-2-pyrrolidin-1-ylacetic acid?
The InChIKey is SQCJVKGBEMXJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c13-10-5-3-9(4-6-10)11(12(15)16)14-7-1-2-8-14/h3-6,11H,1-2,7-8H2,(H,15,16).
What are the key properties of 2-(4-bromophenyl)-2-pyrrolidin-1-ylacetic acid?
2-(4-bromophenyl)-2-pyrrolidin-1-ylacetic acid has a molecular weight of 284.15 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-2-pyrrolidin-1-ylacetic acid is sourced from PubChem (CID 43803533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).