3-(3-bromophenyl)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)propanoic acid

C17H16BrNO2 — CID 104573235

IUPAC3-(3-bromophenyl)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)propanoic acid
SMILESO=C(O)C(Cc1cccc(Br)c1)c1ccc2c(n1)CCC2
InChIInChI=1S/C17H16BrNO2/c18-13-5-1-3-11(9-13)10-14(17(20)21)16-8-7-12-4-2-6-15(12)19-16/h1,3,5,7-9,14H,2,4,6,10H2,(H,20,21)
InChIKeySJEXUSFOLHCPJM-UHFFFAOYSA-N
MW346.22 g/mol
LogP3.74
Rot. Bonds4

About 3-(3-bromophenyl)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)propanoic acid

3-(3-bromophenyl)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)propanoic acid (PubChem CID 104573235) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is 3-(3-bromophenyl)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-bromophenyl)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)propanoic acid
PubChem CID104573235
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Name3-(3-bromophenyl)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)propanoic acid
SMILESO=C(O)C(Cc1cccc(Br)c1)c1ccc2c(n1)CCC2
InChIInChI=1S/C17H16BrNO2/c18-13-5-1-3-11(9-13)10-14(17(20)21)16-8-7-12-4-2-6-15(12)19-16/h1,3,5,7-9,14H,2,4,6,10H2,(H,20,21)
InChIKeySJEXUSFOLHCPJM-UHFFFAOYSA-N
XLogP3.74
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 104573212
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CID 104573231
3-(3-bromophenyl)-2-(2-methyl-4-pyridinyl)propanoic acid
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2-(5-bromo-4-methoxypyrimidin-2-yl)-3-(3-bromophenyl)propanoic acid
CID 107000020
3-(3-hydroxyphenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
CID 83956089
(2S)-2-(aminomethyl)-3-(3-bromophenyl)propanoic acid
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2-(3-bromophenyl)-3-(4-ethylphenyl)propanoic acid
CID 79441100
4-[2-(3-bromophenyl)-2-carboxyethyl]benzoic acid
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3-(3-bromophenyl)-2-(3-nitro-4-pyridinyl)propanoic acid
CID 104573176
2-(3-bromophenyl)sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
CID 62804276

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)propanoic acid?
The IUPAC name of 3-(3-bromophenyl)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)propanoic acid (CID 104573235) is 3-(3-bromophenyl)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)propanoic acid.
What is the SMILES notation for 3-(3-bromophenyl)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)propanoic acid?
The canonical SMILES for 3-(3-bromophenyl)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)propanoic acid is O=C(O)C(Cc1cccc(Br)c1)c1ccc2c(n1)CCC2.
What is the InChIKey of 3-(3-bromophenyl)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)propanoic acid?
The InChIKey is SJEXUSFOLHCPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO2/c18-13-5-1-3-11(9-13)10-14(17(20)21)16-8-7-12-4-2-6-15(12)19-16/h1,3,5,7-9,14H,2,4,6,10H2,(H,20,21).
What are the key properties of 3-(3-bromophenyl)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)propanoic acid?
3-(3-bromophenyl)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)propanoic acid has a molecular weight of 346.22 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)propanoic acid is sourced from PubChem (CID 104573235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).