3-(2-bromo-6-pyrrolidin-1-ylphenyl)propanoic acid

C13H16BrNO2 — CID 117114900

IUPAC3-(2-bromo-6-pyrrolidin-1-ylphenyl)propanoic acid
SMILESO=C(O)CCc1c(Br)cccc1N1CCCC1
InChIInChI=1S/C13H16BrNO2/c14-11-4-3-5-12(15-8-1-2-9-15)10(11)6-7-13(16)17/h3-5H,1-2,6-9H2,(H,16,17)
InChIKeyLLKUXFRDBVNDKV-UHFFFAOYSA-N
MW298.18 g/mol
LogP3.07
Rot. Bonds4

About 3-(2-bromo-6-pyrrolidin-1-ylphenyl)propanoic acid

3-(2-bromo-6-pyrrolidin-1-ylphenyl)propanoic acid (PubChem CID 117114900) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 3-(2-bromo-6-pyrrolidin-1-ylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(2-bromo-6-pyrrolidin-1-ylphenyl)propanoic acid
PubChem CID117114900
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name3-(2-bromo-6-pyrrolidin-1-ylphenyl)propanoic acid
SMILESO=C(O)CCc1c(Br)cccc1N1CCCC1
InChIInChI=1S/C13H16BrNO2/c14-11-4-3-5-12(15-8-1-2-9-15)10(11)6-7-13(16)17/h3-5H,1-2,6-9H2,(H,16,17)
InChIKeyLLKUXFRDBVNDKV-UHFFFAOYSA-N
XLogP3.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-[2-(aminomethyl)-3-bromophenyl]-1,4-diazepan-1-yl]ethanone
CID 114879594
3-(2-amino-6-bromophenyl)propanoic acid
CID 83853286
2-amino-2-(2-bromo-6-pyrrolidin-1-ylphenyl)acetic acid
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1-(2-bromo-6-pyrrolidin-1-ylphenyl)ethanol
CID 117113836
1-[2-(aminomethyl)-3-bromophenyl]piperidin-4-ol
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3-[2-bromo-6-(methoxymethyl)phenyl]propanoic acid
CID 117435039
3-[2-bromo-6-(trifluoromethylsulfanyl)phenyl]propanoic acid
CID 134621418
3-(3-chloro-4-piperidin-1-ylphenyl)propanoic acid
CID 117423057
3-(4-chloro-3-piperidin-1-ylphenyl)propanoic acid
CID 82514433
2-bromo-6-pyrrolidin-1-ylbenzenesulfonamide
CID 168514192
3-(2-bromophenyl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]propanamide
CID 52669946
4-[2-(aminomethyl)-3-bromophenyl]-1,4-diazepan-2-one
CID 114879712

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-6-pyrrolidin-1-ylphenyl)propanoic acid?
The IUPAC name of 3-(2-bromo-6-pyrrolidin-1-ylphenyl)propanoic acid (CID 117114900) is 3-(2-bromo-6-pyrrolidin-1-ylphenyl)propanoic acid.
What is the SMILES notation for 3-(2-bromo-6-pyrrolidin-1-ylphenyl)propanoic acid?
The canonical SMILES for 3-(2-bromo-6-pyrrolidin-1-ylphenyl)propanoic acid is O=C(O)CCc1c(Br)cccc1N1CCCC1.
What is the InChIKey of 3-(2-bromo-6-pyrrolidin-1-ylphenyl)propanoic acid?
The InChIKey is LLKUXFRDBVNDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c14-11-4-3-5-12(15-8-1-2-9-15)10(11)6-7-13(16)17/h3-5H,1-2,6-9H2,(H,16,17).
What are the key properties of 3-(2-bromo-6-pyrrolidin-1-ylphenyl)propanoic acid?
3-(2-bromo-6-pyrrolidin-1-ylphenyl)propanoic acid has a molecular weight of 298.18 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-6-pyrrolidin-1-ylphenyl)propanoic acid is sourced from PubChem (CID 117114900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).