3-[4-[(3-bromo-2-ethylphenyl)methylidene]piperidin-1-yl]propanoic acid

C17H22BrNO2 — CID 123715995

IUPAC3-[4-[(3-bromo-2-ethylphenyl)methylidene]piperidin-1-yl]propanoic acid
SMILESCCc1c(Br)cccc1C=C1CCN(CCC(=O)O)CC1
InChIInChI=1S/C17H22BrNO2/c1-2-15-14(4-3-5-16(15)18)12-13-6-9-19(10-7-13)11-8-17(20)21/h3-5,12H,2,6-11H2,1H3,(H,20,21)
InChIKeyOGTKQLPOMMTEDO-UHFFFAOYSA-N
MW352.27 g/mol
LogP3.97
Rot. Bonds5

About 3-[4-[(3-bromo-2-ethylphenyl)methylidene]piperidin-1-yl]propanoic acid

3-[4-[(3-bromo-2-ethylphenyl)methylidene]piperidin-1-yl]propanoic acid (PubChem CID 123715995) has the molecular formula C17H22BrNO2 and a molecular weight of 352.27 g/mol. Its IUPAC name is 3-[4-[(3-bromo-2-ethylphenyl)methylidene]piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(3-bromo-2-ethylphenyl)methylidene]piperidin-1-yl]propanoic acid
PubChem CID123715995
Molecular FormulaC17H22BrNO2
Molecular Weight352.27 g/mol
Exact Mass351.08
IUPAC Name3-[4-[(3-bromo-2-ethylphenyl)methylidene]piperidin-1-yl]propanoic acid
SMILESCCc1c(Br)cccc1C=C1CCN(CCC(=O)O)CC1
InChIInChI=1S/C17H22BrNO2/c1-2-15-14(4-3-5-16(15)18)12-13-6-9-19(10-7-13)11-8-17(20)21/h3-5,12H,2,6-11H2,1H3,(H,20,21)
InChIKeyOGTKQLPOMMTEDO-UHFFFAOYSA-N
XLogP3.97
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-bromo-2-ethylphenyl)methylidene]piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(3-bromo-2-ethylphenyl)methylidene]piperidin-1-yl]propanoic acid (CID 123715995) is 3-[4-[(3-bromo-2-ethylphenyl)methylidene]piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(3-bromo-2-ethylphenyl)methylidene]piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(3-bromo-2-ethylphenyl)methylidene]piperidin-1-yl]propanoic acid is CCc1c(Br)cccc1C=C1CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-[4-[(3-bromo-2-ethylphenyl)methylidene]piperidin-1-yl]propanoic acid?
The InChIKey is OGTKQLPOMMTEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO2/c1-2-15-14(4-3-5-16(15)18)12-13-6-9-19(10-7-13)11-8-17(20)21/h3-5,12H,2,6-11H2,1H3,(H,20,21).
What are the key properties of 3-[4-[(3-bromo-2-ethylphenyl)methylidene]piperidin-1-yl]propanoic acid?
3-[4-[(3-bromo-2-ethylphenyl)methylidene]piperidin-1-yl]propanoic acid has a molecular weight of 352.27 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-bromo-2-ethylphenyl)methylidene]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 123715995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).